DL-alpha Tocopheryl nicotinate (CHEM018958)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:42:37 UTC
Update Date2016-11-09 01:15:54 UTC
Accession NumberCHEM018958
Identification
Common NameDL-alpha Tocopheryl nicotinate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Tocopheryl nicotinateKegg
DL-alpha-Tocopherol nicotinateKegg
Juvela nicotinateKegg
Tocopheryl nicotinic acidGenerator
DL-a-Tocopherol nicotinateGenerator
DL-a-Tocopherol nicotinic acidGenerator
DL-alpha-Tocopherol nicotinic acidGenerator
DL-Α-tocopherol nicotinateGenerator
DL-Α-tocopherol nicotinic acidGenerator
Juvela nicotinic acidGenerator
Vitamin e nicotinic acidGenerator
3-DL-alpha-Tocopheryl nicotinateMeSH
alpha-Tocopheryl nicotinate, (2R*(4R*,8R*)-(+-))-isomerMeSH
alpha-Tocopheryl nicotinateMeSH
Tocopherol nicotinic acidGenerator
Chemical FormulaC35H53NO3
Average Molecular Mass535.813 g/mol
Monoisotopic Mass535.403 g/mol
CAS Registry Number43119-47-7
IUPAC Name(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate
Traditional Nametocopheryl nicotinate
SMILES[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(=O)C3=CN=CC=C3)=C(C)C(C)=C2O1
InChI IdentifierInChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
InChI KeyMSCCTZZBYHQMQJ-AZAGJHQNSA-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
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Alkyl aryl ether
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.2e-06 g/LALOGPS
logP9.13ALOGPS
logP11.26ChemAxon
logS-8.4ALOGPS
pKa (Strongest Basic)3.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.42 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity163.04 m³·mol⁻¹ChemAxon
Polarizability67.45 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0180490000-bcc925fb738fabf3cf21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-1590100000-b0d862094260f5aa23ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-4690000000-5dacef66318b52b38540Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0010090000-2d2505d3498a11ddb2bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ur-7381190000-64e145bf9151952342a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9331110000-ee65cfc5419295e8ecc1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID27990
Kegg Compound IDC12981
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available