Tocophersolan (CED0015916)

Record Information
Version1.0
Creation Date2016-05-26 00:26:15 UTC
Update Date2026-08-22 11:48:39 UTC
Accession NumberCHEM028406
Identification
Common NameTocophersolan
ClassSmall Molecule
Description
Tocophersolan is an organic compound with the chemical formula C35H58O6. Tocophersolan belongs to the quinone and hydroquinone lipids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 574.83 g/mol, Tocophersolan is a heavy molecule. In industrial applications, this compound serves as an antioxidant. It is identified in several recorded sources across various sectors. Within household cleaning and consumer products, it is found in tobacco product cases, other smoking requisites, and cigar cigarettes. In the building and construction sector, it is associated with floors. Additionally, it is present in electrical and electronic equipment, specifically within television systems. In the realm of food, food processing, and cookware, Tocophersolan is used in the treatment of hops.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TocofersolanKegg
(+)-alpha-Tocopheryl polyethylene glycol 1000 succinateHMDB, MeSH
alpha-Tocopheryl polyethylene glycol 1000 succinateHMDB
alpha-Tocopheryl polyethylene glycol succinateHMDB, MeSH
Aquasol e TPGS liquid 77iu/mlHMDB
D-alpha-Tocopheryl poly(ethylene glycol) 1000 succinateHMDB
D-alpha-Tocopheryl poly(ethylene glycol)1000 succinateHMDB
Tocofersolan, innHMDB
TocofersolanoHMDB
TocofersolanumHMDB
Tocophersolan, usanHMDB
Tocopheryl polyethylene glycol 1000 succinateHMDB
TPGSHMDB, MeSH
Vitamin e TPGSHMDB
Tocophersolan, (2R-(2R*(4R*,8R*)))-isomerMeSH
TPGS 2KMeSH
Tocopherol poly(ethylene glycol) 2000 succinateMeSH
Tocopherol polyethylene glycol succinateMeSH
Vitamin e-TPGSMeSH
alpha-D-Tocopherol poly(ethylene glycol) 2000 succinateMeSH
Tocopheryl poly(ethylene glycol) 1000 succinateMeSH
Vitamine e peg-1000-succinateMeSH
Chemical FormulaC35H58O6
Average Molecular Mass574.831 g/mol
Monoisotopic Mass574.423 g/mol
CAS Registry Number30999-06-5
IUPAC Name1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate
Traditional Namevitamin E-tpgs
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1
InChI IdentifierInChI=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 KeyAOBORMOPSGHCAX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentVitamin 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.2e-05 g/LALOGPS
logP8.01ALOGPS
logP9.7ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity166.48 m³·mol⁻¹ChemAxon
Polarizability70.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-08gs-9511550000-24d47a9d279b4113cfdfNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01x0-7800795000-9d61c57deaa6c6d917f8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06u2-5421490000-9bd1fac29f21fd40c573Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-7931620000-4308a9790411de790fcaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-9760520000-175f79daea3a80cc2136Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0200-2000390000-82dbdf40d4ca2c78a8c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-8301960000-2e40f5173d1dcc9f7b96Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01tc-5110900000-2d870865d4da2b99c5cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1100490000-cdff51e9ccfef48b9e6cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-114m-9301120000-592d1a76199889b8c895Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-9111000000-188c8bb67aee242b4794Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-1100290000-db1ebb4444c59011a297Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004s-5100940000-dc6546ad10949bb7da7cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000610000-debfc0012bc60ca32a93Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3062.0Log mg/kg[1700:5400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
497FloorsBuilding & ConstructionNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Alpha-tocopherol transfer protein structureClick to view 3D structureAlpha-tocopherol transfer proteinP49638HumansPredicted (SEA)0.155698
Click to view 3D structurePH domain leucine-rich repeat-containing protein phosphatase 1O60346HumansPredicted (SEA)0.544945
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)3185.59
Click to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)8.79696
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)2463.93
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)3279.63
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)6264.45
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)3084.46
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)5169.11
Click to view 3D structureBile salt export pumpO70127Rattus norvegicusPredicted (SEA)8.79696
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)6648.4
Glutathione S-transferase P structureClick to view 3D structureGlutathione S-transferase PP09211HumansPredicted (SEA)12.2223
Click to view 3D structureProtein kinase C delta typeP28867Mus musculusPredicted (SEA)38.7689
Forkhead box protein M1 structureClick to view 3D structureForkhead box protein M1Q08050HumansPredicted (SEA)24.2111
Click to view 3D structure3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomeraseP9WQP7Mycobacterium tuberculosisPredicted (SEA)34.9543
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7577.3
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)430.973
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)5716.23
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7185.48
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)7240.68
Click to view 3D structurePeroxisome proliferator-activated receptor gammaP37238Mus musculusPredicted (SEA)3621.62
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7509.96
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)6085.01
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7530.51
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)6637.66
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034354
FooDB IDFDB012716
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTocofersolan
Chemspider ID64498
ChEBI ID176233
PubChem Compound ID71406
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM