RefMet Compound Details

Created with Raphaƫl 2.1.0OOON
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0156227
RefMet nameVitamin E Nicotinate
Systematic name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate
SynonymsPubChem Synonyms
Exact mass535.402545 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC35H53NO3View other entries in RefMet with this formula
Molecular descriptors
Molfile67702 (Download molfile/View MW Metabolite Database details)
InChIInChI=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
InChIKeyMSCCTZZBYHQMQJ-AZAGJHQNSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(c(C)c(C)c2O1)OC(=O)c1cccnc1
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassQuinones and hydroquinones
Sub ClassVitamin E
Distribution of Vitamin E Nicotinate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Vitamin E Nicotinate
External Links
Pubchem CID27990
ChEBI ID32239
KEGG IDC12981
HMDB IDHMDB0259853
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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