Structure Database (LMSD)
Common Name
3-methyl-adipic acid
Systematic Name
3-methyl-hexanedioic acid
Synonyms
3D model of 3-methyl-adipic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Biological Context
3-Methyladipic acid is a catabolite of the branched-chain fatty acid phytanic acid , which is ingested via the diet.1 It is formed from phytanic acid via ω- and then β-oxidation in patients with adult Refsum disease, a disorder characterized by high levels of phytanic acid in the blood and tissues due to a deficiency in phytanoyl-CoA hydroxylase, the enzyme that converts phytanoyl-CoA to 2-hydroxyphytanoyl-CoA during peroxisomal β-oxidation.1,2,3 Urinary levels of 3-methyladipic acid have been used as a biomarker for the ω-oxidation of phytanic acid in patients with adult Refsum disease.1
This information has been provided by Cayman Chemical
References
String Representations
InChiKey (Click to copy)
SYEOWUNSTUDKGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(=O)(O)CC(C)CCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
159.54
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
0.96
Molar Refractivity
38.29
Admin
Created at
-
Updated at
-