Structure Database (LMSD)

O OH HO OH HO
Common Name
alhpa-tocopheronic acid
Systematic Name
Synonyms
  • Simon metabolite
LM ID
LMPR02020062
Formula
C16H24O5
Exact Mass
Calculate m/z
296.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

String Representations

InChiKey (Click to copy)
SAEVUBOEVWFRFU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)
SMILES (Click to copy)
C1(CCC(O)(C)CCC(O)=O)C(O)=C(C)C(C)=C(O)C=1C

References

Other Databases

CHEBI ID
186755
PubChem CID
52929835

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 295.49
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.86
Molar Refractivity 80.31

Admin

Created at
-
Updated at
-