| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 19:18:57 UTC |
|---|
| Update date | 2019-11-26 03:21:45 UTC |
|---|
| Primary ID | FDB030465 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | 3-ureido-isobutyrate |
|---|
| Description | Ureidoisobutyric acid, also known as 3-ureidoisobutyrate or beta-uba, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidoisobutyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Ureidoisobutyric acid can be found in a number of food items such as pili nut, breakfast cereal, bitter gourd, and scarlet bean, which makes ureidoisobutyric acid a potential biomarker for the consumption of these food products. Ureidoisobutyric acid can be found primarily in blood, cerebrospinal fluid (CSF), and urine. Ureidoisobutyric acid exists in all living organisms, ranging from bacteria to humans. In humans, ureidoisobutyric acid is involved in the pyrimidine metabolism. Ureidoisobutyric acid is also involved in few metabolic disorders, which include beta ureidopropionase deficiency, dihydropyrimidinase deficiency, MNGIE (mitochondrial neurogastrointestinal encephalopathy), and UMP synthase deficiency (orotic aciduria). Moreover, ureidoisobutyric acid is found to be associated with beta-ureidopropionase deficiency. |
|---|
| CAS Number | 2905-86-4 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C5H10N2O3 |
|---|
| IUPAC name | 3-(carbamoylamino)-2-methylpropanoic acid |
|---|
| InChI Identifier | InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10) |
|---|
| InChI Key | PHENTZNALBMCQD-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(CNC(N)=O)C(O)=O |
|---|
| Average Molecular Weight | 146.1445 |
|---|
| Monoisotopic Molecular Weight | 146.069142196 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Organic carbonic acids and derivatives |
|---|
| Sub Class | Ureas |
|---|
| Direct Parent | Ureas |
|---|
| Alternative Parents | |
|---|
| Substituents | - Urea
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
|
| Physiological effect | Health effect: |
|---|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Ureidoisobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9100000000-5fb552346f153d8b9141 | Spectrum | | Predicted GC-MS | Ureidoisobutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-9510000000-6396a4042b792437e39a | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ug1-4900000000-57fe49b6570a3a56075e | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9400000000-d75bc53f6bd893972265 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-505e1e587ff8e3f47c4b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udj-6900000000-d0e112adeac57b5cc676 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfu-9600000000-38cc35413fc058ff2f4f | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-46efbc5db1bc9c62db04 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0019-8900000000-51286b64a41bad89fd80 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05gi-9100000000-835c9b02eecbd89baac8 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-40f2b4e3a071943603ee | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3900000000-9dfc177176195ee47192 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9000000000-0f56471f86b7f2230673 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-60a7db0ec3c9213e9347 | 2021-10-21 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
