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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:53 UTC
Update Date2020-02-26 21:24:09 UTC
HMDB IDHMDB0002441
Secondary Accession Numbers
  • HMDB02441
Metabolite Identification
Common Name3,3-Dimethylglutaric acid
Description3,3-Dimethylglutaric acid, also known as 3,3-dimethylpentanedioate or b,b-dimethylglutarate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 3,3-Dimethylglutaric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582752249
Synonyms
ValueSource
3,3-DimethylglutarateGenerator
3,3-DimethylpentanedioateHMDB
3,3-Dimethylpentanedioic acidHMDB
b,b-DimethylglutarateHMDB
b,b-Dimethylglutaric acidHMDB
3,3-Dimethyl-glutarateHMDB
Chemical FormulaC7H12O4
Average Molecular Weight160.1678
Monoisotopic Molecular Weight160.073558872
IUPAC Name3,3-dimethylpentanedioic acid
Traditional Nameβ,β-dimethylglutaric acid
CAS Registry Number4839-46-7
SMILES
CC(C)(CC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChI KeyDUHQIGLHYXLKAE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point103.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP0.63ALOGPS
logP0.63ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ikd-6900000000-04b7612828cd87fe0b22Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9320000000-49468865bd5e10f1ae58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-d62b532144c7078d9ffdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067l-9800000000-77fd91041b5fc12980f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c2bb2f020bb902c7a2d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-6e60aa17b49801c1b2dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aou-2900000000-ee75b3be2c75a11a7297Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9200000000-405aa8dc328fdd79cb45Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023005
KNApSAcK IDNot Available
Chemspider ID19739
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6683
PubChem Compound20984
PDB IDNot Available
ChEBI ID68502
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceLehky, Pavel; Franzen, Volker. 3,3-Dimethylglutaric acid. Eur. Pat. Appl. (1982), 9 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Gates SC, Sweeley CC, Krivit W, DeWitt D, Blaisdell BE: Automated metabolic profiling of organic acids in human urine. II. Analysis of urine samples from "healthy" adults, sick children, and children with neuroblastoma. Clin Chem. 1978 Oct;24(10):1680-9. [PubMed:699273 ]