Structure Database (LMSD)
Common Name
2-methyl-glutaric acid
Systematic Name
2-methyl-pentanedioic acid
Synonyms
3D model of 2-methyl-glutaric 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
2-Methylglutaric acid is a dicarboxylic acid and derivative of the L-leucine metabolite 3-methylglutaric acid that has been found in K. excelsa honey.1 2-Methylglutaric acid levels are decreased by the methylation inhibitor 5-aza-2'-deoxycytidine (decitabine) in several bladder cancer cell lines.2
This information has been provided by Cayman Chemical
References
2. Wilkins, A.L., Lu, Y., and Tan, S.-T. Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey. J. Agric. Food Chem. 43, 3021-3025 (1995).
String Representations
InChiKey (Click to copy)
AQYCMVICBNBXNA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
SMILES (Click to copy)
C(=O)(O)C(C)CCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
142.24
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
0.57
Molar Refractivity
33.67
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Updated at
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