Structure Database (LMSD)
Common Name
alhpa-tocopheronic acid
Systematic Name
Synonyms
- Simon metabolite
3D model of alhpa-tocopheronic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
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
-