| Common Name |
3-Hydroxy-2-methylglutarate
| Description |
not found
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29169 (3-Hydroxy-2-methylglutarate)
| Synonyms |
| Value |
Source |
3-Hydroxy-2-methylglutaric acidHMDB
| Chemical Formlia |
C7H12O5
| Average Molecliar Weight |
176.1672
| Monoisotopic Molecliar Weight |
176.068473494
| IUPAC Name |
2-ethyl-3-hydroxypentanedioic acid
| Traditional Name |
2-ethyl-3-hydroxypentanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
CCC(C(O)CC(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C7H12O5/c1-2-4(7(11)12)5(8)3-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
| InChI Key |
WOBKEWPFNDXDDF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Hydroxy acids and derivatives
| Direct Parent |
Medium-chain hydroxy acids and derivatives
| Alternative Parents |
Medium-chain fatty acids
Hydroxy fatty acids
Branched fatty acids
Beta hydroxy acids and derivatives
Dicarboxylic acids and derivatives
Secondary alcohols
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility77.7 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.041ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.67 m3·mol-1ChemAxon
Polarizability16.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
14567499
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29169
| Metagene Link |
HMDB29169
| METLIN ID |
Not Available
| PubChem Compound |
20070700
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BMS 299897
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 12604698
