| Common Name |
2,3-Dihydroxy-2-methylbutanoic acid
| Description |
2,3-Dihydroxy-2-methylbutanoic acid is found in alcoholic beverages. 2,3-Dihydroxy-2-methylbutanoic acid occurs in wine2,3-Dihydroxy-2-methylbutanoic acid belongs to the family of Beta Hydroxy Acids and Derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29576 (2,3-Dihydroxy-2-methylbutanoic acid)
| Synonyms |
| Value |
Source |
2,3-Dimethylglyceric acidHMDB
| Chemical Formlia |
C5H10O4
| Average Molecliar Weight |
134.1305
| Monoisotopic Molecliar Weight |
134.057908808
| IUPAC Name |
2,3-dihydroxy-2-methylbutanoic acid
| Traditional Name |
2,3-dihydroxy-2-methylbutanoic acid
| CAS Registry Number |
14868-24-7
| SMILES |
CC(O)C(C)(O)C(O)=O
| InChI Identifier |
InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)
| InChI Key |
AOWPAWLEXIYETE-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Fatty Acyls
| Sub Class |
Fatty acids and conjugates
| Direct Parent |
Hydroxy fatty acids
| Alternative Parents |
Short-chain hydroxy acids and derivatives
Methyl-branched fatty acids
Beta hydroxy acids and derivatives
Alpha hydroxy acids and derivatives
Tertiary alcohols
Secondary alcohols
1,2-diols
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Hydroxy fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Branched fatty acid
Beta-hydroxy acid
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| 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 Solubility441.0 mg/mLALOGPS
logP-0.89ALOGPS
logP-0.67ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.52 m3·mol-1ChemAxon
Polarizability12.51 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| 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 |
FDB000732
| KNApSAcK ID |
Not Available
| Chemspider ID |
266858
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29576
| Metagene Link |
HMDB29576
| METLIN ID |
Not Available
| PubChem Compound |
301941
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Castanospermine
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 7848348
