| Common Name |
2,3-Dihydroxyvaleric acid
| Description |
2,3-Dihydroxyvaleric acid is a metabolite that has been found present in the urine of a patient with 2-hydroxyglutaric aciduria (OMIM 600721 ), a rare genetic defect with no rapid routine method to detect. (PMID 9260660 ).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
| Synonyms |
| Value |
Source |
2,3-Dihydroxy-valerateHMDB
2,3-Dihydroxy-valeric acidHMDB
2,3-DihydroxyvalerateHMDB
| Chemical Formlia |
C5H10O4
| Average Molecliar Weight |
134.1305
| Monoisotopic Molecliar Weight |
134.057908808
| IUPAC Name |
2,3-dihydroxypentanoic acid
| Traditional Name |
2,3-dihydroxyvaleric acid
| CAS Registry Number |
26386-47-0
| SMILES |
CCC(O)C(O)C(O)=O
| InChI Identifier |
InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9/h3-4,6-7H,2H2,1H3,(H,8,9)
| InChI Key |
CJXCLBPFKGZXJP-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
Monosaccharides
Alpha hydroxy acids and derivatives
Secondary alcohols
1,2-diols
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
Monosaccharide
Hydroxy acid
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Hydroxy fatty acids (LMFA01050384 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Cytoplasm
| 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 Solubility349.0 mg/mLALOGPS
logP-0.87ALOGPS
logP-0.58ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.33 m3·mol-1ChemAxon
Polarizability12.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| 1D NMR |
1H NMR SpectrumNot Available
| 2D NMR |
[1H,13C] 2D NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
| 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 |
FDB022035
| KNApSAcK ID |
Not Available
| Chemspider ID |
13451358
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB00421
| Metagene Link |
HMDB00421
| METLIN ID |
5410
| PubChem Compound |
20848966
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Scutellarin
References |
| Synthesis Reference |
Kogl, Fritz; Duisberg, Herwarth; Erxleben, Hanni. Fungus poisons. I. Muscarine. I. Ann. (1931), 489 156-92. |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Holmes E, Foxall PJ, Spraul M, Farrant RD, Nicholson JK, Lindon JC: 750 MHz 1H NMR spectroscopy characterisation of the complex metabolic pattern of urine from patients with inborn errors of metabolism: 2-hydroxyglutaric aciduria and maple syrup urine disease. J Pharm Biomed Anal. 1997 Jul;15(11):1647-59. [PubMed:9260660 ]
|
PMID: 9527487