Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02020066
Common Nameδ-tocopherol
Systematic Name(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-
6-ol
Synonyms-
Exact Mass
402.3498 (neutral)    Calculate m/z:
FormulaC27H46O2
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID92094
HMDB IDHMDB0002902
InChIKeyGZIFEOYASATJEH-VHFRWLAGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(
28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
SMILESC1=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C)(C)CCC=2C=C1O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings2Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
449.70Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.51Molar
Refractivity
125.43