Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02020062
Common Namealhpa-tocopheronic acid
Systematic Name-
SynonymsSimon metabolite
Exact Mass
296.1624 (neutral)    Calculate m/z:
FormulaC16H24O5
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID52929835
InChIKeySAEVUBOEVWFRFU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-2
1H,5-8H2,1-4H3,(H,17,18)
SMILESC1(CCC(O)(C)CCC(O)=O)C(O)=C(C)C(C)=C(O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
295.49Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP2.86Molar
Refractivity
80.31