Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02020001
Common Nameα-tocopherol (W)
Systematic Name(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-
chromen-6-ol
SynonymsVitamin E
Exact Mass
430.3811 (neutral)    Calculate m/z:
FormulaC29H50O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
LIPIDBANK IDVVE0001
PubChem CID14985
KEGG IDC02477
HMDB IDHMDB0001893
CHEBI ID18145
InChIKeyGVJHHUAWPYXKBD-IEOSBIPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7
)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
SMILESC1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C)(C)CCC=2C(C)=C1O
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings2Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
484.30Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP9.13Molar
Refractivity
134.90