Np mrd loader

Record Information
Version1.0
Created at2022-05-30 16:39:07 UTC
Updated at2022-05-30 16:39:07 UTC
NP-MRD IDNP0137017
Secondary Accession NumbersNone
Natural Product Identification
Common Nameα-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. α-Tocopherol acetate is found in Senegalia polyacantha and Myriactis humilis. It was first documented in 1973 (PMID: 4704893). Alpha-Tocopherol acetate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 11413487) (PMID: 16902246) (PMID: 17374880) (PMID: 15285507).
Structure
Thumb
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 Mass472.7428 Da
Monoisotopic Mass472.39165 Da
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 NumberNot Available
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
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acacia polyacanthaLOTUS Database
Myriactis humilisLOTUS Database
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0034227
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDNot Available
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  4. 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. doi: 10.1093/ps/83.7.1155. [PubMed:15285507 ]
  5. 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 ]