| Common Name |
3-keto-2-Methylbutyrate
| Description |
3-keto-2-methylbutyrate found in urine can be used as a key for the diagnosis of beta-ketothiolase deficiency.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29172 (3-keto-2-Methylbutyrate)
| Synonyms |
| Value |
Source |
2-Methyl-3-oxobutyrateChEBI
2-Methyl-3-oxobutyric acidGenerator
3-keto-2-Methylbutyric acidGenerator
2-MethylacetoacetateHMDB
| Chemical Formlia |
C5H7O3
| Average Molecliar Weight |
115.1073
| Monoisotopic Molecliar Weight |
115.03951909
| IUPAC Name |
2-methyl-3-oxobutanoate
| Traditional Name |
α-methylacetoacetate
| CAS Registry Number |
Not Available
| SMILES |
CC(C(C)=O)C([O-])=O
| InChI Identifier |
InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1
| InChI Key |
GCXJINGJZAOJHR-UHFFFAOYSA-M
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| 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 Solubility225.0 mg/mLALOGPS
logP0.03ALOGPS
logP0.54ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.95 m3·mol-1ChemAxon
Polarizability10.68 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 |
10140216
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29172
| Metagene Link |
HMDB29172
| METLIN ID |
Not Available
| PubChem Compound |
11966223
| PDB ID |
Not Available
| ChEBI ID |
19680
Product: Cinaciguat (hydrochloride)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25522398
