| Common Name |
2-Methyl-3-hydroxyvaleric acid
| Description |
2-Methyl-3-hydroxyvaleric acid might be a urine target compound in maple Syrup urine disease.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29166 (2-Methyl-3-hydroxyvaleric acid)
| Synonyms |
| Value |
Source |
2-Methyl-3-hydroxyvalerateHMDB
3-Hydroxy-2-methylvalerateMeSH
| Chemical Formlia |
C6H12O3
| Average Molecliar Weight |
132.1577
| Monoisotopic Molecliar Weight |
132.07864425
| IUPAC Name |
3-hydroxy-2-methylpentanoic acid
| Traditional Name |
3-hydroxy-2-methylpentanoic acid
| CAS Registry Number |
Not Available
| SMILES |
CCC(O)C(C)C(O)=O
| InChI Identifier |
InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
| InChI Key |
NVIHALDXJWGLFD-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Fatty Acyls
| Direct Parent |
Hydroxy fatty acids
| Alternative Parents |
Short-chain hydroxy acids and derivatives
Methyl-branched fatty acids
Beta hydroxy acids and derivatives
Secondary alcohols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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 Solubility184.0 mg/mLALOGPS
logP0.4ALOGPS
logP0.68ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)4.63ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.56 m3·mol-1ChemAxon
Polarizability13.77 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 |
134822
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29166
| Metagene Link |
HMDB29166
| METLIN ID |
Not Available
| PubChem Compound |
152968
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: MQAE
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 19955293
