Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02020059
Common Nameβ-Tocopherol skeleton
Systematic Name-
Synonyms-
Exact Mass-
Formula-
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID-
HMDB IDHMDB0006335
CAYMAN ID26758
InChIKeyWGVKWNUPNGFDFJ-DQCZWYHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)
26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
SMILESC1=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     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings2Aromatic Rings1Rotatable Bonds12
 van der Waals
Molecular Volume
467.00Topological Polar
Surface Area
31.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.82Molar
Refractivity
130.17