Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:19:55 UTC |
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Update date | 2020-04-21 18:02:19 UTC |
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Primary ID | FDB022808 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ureidoisobutyric acid |
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Description | Beta-ureidoisobutyrate (betaUIB)is increased in the urine of patients with beta-ureidopropionase deficiency [EC 3.5.1.6].(PMID: 12271438)
Ureidoisobutyric acid can be used to predict patient's individual phenotypes of enzyme deficiencies in pyrimidine metabolism when associated with a risk for severe toxicity against the antineoplastic agent 5-fluorouracil. (PMID: 12798197) [HMDB]. Ureidoisobutyric acid is found in many foods, some of which are oil palm, asian pear, sweet marjoram, and blackcurrant. |
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CAS Number | 2905-86-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H10N2O3 |
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IUPAC name | 3-(carbamoylamino)-2-methylpropanoic acid |
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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) |
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InChI Key | PHENTZNALBMCQD-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CNC(N)=O)C(O)=O |
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Average Molecular Weight | 146.1445 |
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Monoisotopic Molecular Weight | 146.069142196 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic carbonic acids and derivatives |
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Sub Class | Ureas |
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Direct Parent | Ureas |
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Alternative Parents | |
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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
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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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 |
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MS/MS | Type | Description | Splash Key | View |
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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 |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 141172 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05100 |
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Pubchem Compound ID | 160663 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 1670 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02031 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 45118 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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