RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0156227 | |
---|---|---|
RefMet name | Vitamin E Nicotinate | |
Systematic name | [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate | |
Synonyms | PubChem Synonyms | |
Exact mass | 535.402545 (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 |
Formula | C35H53NO3 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 67702 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=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 | |
InChIKey | MSCCTZZBYHQMQJ-AZAGJHQNSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CC(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 Class | Prenol Lipids | |
Main Class | Quinones and hydroquinones | |
Sub Class | Vitamin E | |
Distribution of Vitamin E Nicotinate in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Vitamin E Nicotinate | |
External Links | ||
Pubchem CID | 27990 | |
ChEBI ID | 32239 | |
KEGG ID | C12981 | |
HMDB ID | HMDB0259853 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |