Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:24 UTC
Update Date2022-03-07 02:54:02 UTC
HMDB IDHMDB0034253
Secondary Accession Numbers
  • HMDB34253
Metabolite Identification
Common Namez2-Tocopherol
Descriptionz2-Tocopherol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on z2-Tocopherol.
Structure
Data?1563862535
Synonyms
ValueSource
5,7-DimethyltocolHMDB
Chemical FormulaC28H48O2
Average Molecular Weight416.6795
Monoisotopic Molecular Weight416.36543078
IUPAC Name2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
Traditional Name2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol
CAS Registry Number17976-95-3
SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1
InChI Identifier
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3
InChI KeyWZVWUSABZGIQJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-4 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.0e-06 g/LALOGPS
logP8.8ALOGPS
logP9.99ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity130.33 m³·mol⁻¹ChemAxon
Polarizability53.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+200.61331661259
DarkChem[M-H]-197.04931661259
DeepCCS[M+H]+216.53530932474
DeepCCS[M-H]-213.21530932474
DeepCCS[M-2H]-249.0630932474
DeepCCS[M+Na]+225.3530932474
AllCCS[M+H]+213.032859911
AllCCS[M+H-H2O]+210.832859911
AllCCS[M+NH4]+214.932859911
AllCCS[M+Na]+215.532859911
AllCCS[M-H]-211.932859911
AllCCS[M+Na-2H]-214.532859911
AllCCS[M+HCOO]-217.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
z2-TocopherolCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O13637.7Standard polar33892256
z2-TocopherolCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O13029.9Standard non polar33892256
z2-TocopherolCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O13100.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
z2-Tocopherol,1TMS,isomer #1CC1=CC2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C3010.4Semi standard non polar33892256
z2-Tocopherol,1TBDMS,isomer #1CC1=CC2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O[Si](C)(C)C(C)(C)C3264.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - z2-Tocopherol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0lyo-6954200000-55d04778cd98f01b49ea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - z2-Tocopherol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-6634900000-706c72cccdafa7a483af2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - z2-Tocopherol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - z2-Tocopherol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Positive-QTOFsplash10-014i-0842900000-622c8389a2391a8210892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Positive-QTOFsplash10-0udi-1910000000-9c85bda83ffc278ab6cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Positive-QTOFsplash10-0zfr-3930000000-fa226a4994bdecd918222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Negative-QTOFsplash10-014i-0110900000-3911bf19341328eed4cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Negative-QTOFsplash10-014j-0921700000-80563e0b3b3815ab24aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Negative-QTOFsplash10-00kk-0923000000-d279b6d0ac141ddf51a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Negative-QTOFsplash10-014i-0000900000-a74b65a822c3cc7625b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Negative-QTOFsplash10-014i-0201900000-89098a9594dca92acb0c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Negative-QTOFsplash10-0214-2924200000-1900ae282de024c434812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 10V, Positive-QTOFsplash10-014i-3114900000-176ee15e1816ef2853a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 20V, Positive-QTOFsplash10-0a4m-9122000000-1a13effa16f7c847a33d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - z2-Tocopherol 40V, Positive-QTOFsplash10-054p-9210000000-f23eb2628e2f92f44f952021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012570
KNApSAcK IDNot Available
Chemspider ID7998978
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9823230
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
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. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.