Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02020063
Common Namealhpa-tocopheronolactone
Systematic Name-
SynonymsSimon metabolite
Exact Mass
278.1518 (neutral)    Calculate m/z:
FormulaC16H22O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID52929836
InChIKeyAHKCSBSOCDKWLH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H22O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h18-1
9H,5-8H2,1-4H3
SMILESC1(CCC2(OC(=O)CC2)C)C(O)=C(C)C(C)=C(O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings2Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
274.34Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.34Molar
Refractivity
76.55