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Showing metabocard for alpha-Tocopherol acetate (HMDB0034227)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:01:48 UTC
Update Date2019-07-23 06:15:31 UTC
HMDB IDHMDB0034227
Secondary Accession Numbers
  • HMDB34227
Metabolite Identification
Common Namealpha-Tocopherol acetate
Descriptionalpha-Tocopherol acetate, also known as a-tocopherol acetic acid or D-vitamin e acetate, 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. alpha-Tocopherol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862531
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Tocopherol acetateGenerator
a-Tocopherol acetic acidGenerator
alpha-Tocopherol acetic acidGenerator
Α-tocopherol acetateGenerator
Α-tocopherol acetic acidGenerator
(+)-alpha -Tocopherol acetateHMDB
(+)-alpha -Tocopheryl acetateHMDB
(+)-alpha-Tocopherol acetateHMDB
(+)-alpha-Tocopheryl acetateHMDB
(+-)-alpha-Tocopherol acetateHMDB
(2R,4'r,8'r)-alpha-Tocopherol acetateHMDB
(2R,4'r,8'r)-alpha-Tocopheryl acetateHMDB
(R,R,R)-alpha-Tocopheryl acetateHMDB
AlfacolHMDB
all-rac-alpha-Tocopheryl acetateHMDB
alpha -Tocopherol acetateHMDB
alpha -Tocopheryl acetateHMDB
alpha-Tocopherol acetate, all racHMDB
alpha-Tocopheryl acetateHMDB
Combinal eHMDB
ContopheronHMDB
Copherol 1250HMDB
Covitol 1100HMDB
Covitol 1360HMDB
D,L-alpha-Tocopheryl acetateHMDB
D-alpha -Tocopherol acetateHMDB
D-alpha -Tocopheryl acetateHMDB
D-alpha-Tocopherol acetateHMDB
D-alpha-Tocopheryl acetateHMDB
D-Vitamin e acetateHMDB
DL-alpha Tocopheryl acetateHMDB
DL-alpha-Tocopherol acetateHMDB
DL-alpha-Tocopheryl acetateHMDB
e-FerolHMDB
e-ToplexHMDB
e-VicotratHMDB
EcofrolHMDB
ECONHMDB
endo e DompeHMDB
Ephynal acetateHMDB
Epsilan-mHMDB
ErevitHMDB
FertilvitHMDB
GevexHMDB
JuvelaHMDB
O-Acetyl-alpha-tocopherolHMDB
Rovimix e 50SdHMDB
SpondyvitHMDB
Syntopherol acetateHMDB
TocopherexHMDB
Tocopherol acetateHMDB
Tocopherol acetate (JP15)HMDB
Tocopheryl acetateHMDB
TocophrinHMDB
TofaxinHMDB
Tokoferol acetateHMDB
VectanHMDB
Vitamin e acetateHMDB
Vitamin e acetate DL-formHMDB
Vitamin e acetate, ((2R*(4R*,8R*))-(+-))-isomerHMDB
Vitamin e acetate, (2R-(2R*(4R*,8R*)))-isomerHMDB
Vitamin ealpha acetateHMDB
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetic acidGenerator
Tocopherol succinateMeSH
alpha Tocopherol succinateMeSH
Acetate, tocopherolMeSH
Calcium succinate, alpha-tocopherylMeSH
R,R,R-alpha-TocopherolMeSH
alpha Tocopheryl calcium succinateMeSH
alpha-TocopherolMeSH
alpha-Tocopherol acetateMeSH
alpha-Tocopherol hemisuccinateMeSH
D alpha TocopherolMeSH
D alpha Tocopheryl acetateMeSH
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-olMeSH
Succinate, tocopherolMeSH
alpha Tocopherol hemisuccinateMeSH
Tocopherol, D-alphaMeSH
alpha TocopherolMeSH
alpha Tocopherol acetateMeSH
alpha-Tocopheryl calcium succinateMeSH
alpha-Tocopherol succinateMeSH
D-alpha TocopherolMeSH
Chemical FormulaC31H52O3
Average Molecular Weight472.7428
Monoisotopic Molecular Weight472.39164553
IUPAC Name2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
Traditional Nametocopheryl acetate
CAS Registry Number58-95-7
SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1
InChI Identifier
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
InChI KeyZAKOWWREFLAJOT-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
  • Benzenoid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point26.5 - 27.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.9e-06 g/LALOGPS
logP9.19ALOGPS
logP10.42ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity144.53 m³·mol⁻¹ChemAxon
Polarizability60.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7781900000-34720c5a64f531f3bbd6Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0910200000-819205321bef0c8e5662Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7781900000-34720c5a64f531f3bbd6Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-014i-0910200000-819205321bef0c8e5662Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9863700000-860ed6804ed9ef738587Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0290200000-5d5efc5b967bb98d0bbaSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0a4i-0171900000-32ce71aff04326c1e90aSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-014r-0011900000-eba1fbfe21346022c1c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-0140900000-b2c7acb082d332d4a619Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3890300000-1d8cb7d9b05bc338d709Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5980100000-f3baed50b0dcd5b12845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1000900000-724cbdaba8fb866937b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-3130900000-5e94c50a5c9c593e553fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nml-5532900000-c469b7eb6c3aa5daf39fSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal		 details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012538
KNApSAcK IDNot Available
Chemspider ID2033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2117
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Cortinas L, Villaverde C, Galobart J, Baucells MD, Codony R, Barroeta AC: Fatty acid content in chicken thigh and breast as affected by dietary polyunsaturation level. Poult Sci. 2004 Jul;83(7):1155-64. [PubMed:15285507 ]
  2. Unger WP, Nethercott JR: Epidermolysis bullosa dystrophica treated with vitamin E and oral corticosteroids. Can Med Assoc J. 1973 May 5;108(9):1136-8. [PubMed:4704893 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. 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. [PubMed:16902246 ]
  5. 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. [PubMed:17374880 ]
  6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.