Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:23:11 UTC |
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Update date | 2015-10-09 22:33:39 UTC |
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Primary ID | FDB023007 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Deoxythreonic acid |
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Description | 4-Deoxythreonic acid is a normally occurring carboxylic acid in human. (PMID: 3829393, 6725493)
Metabolic profiling of urinary organic acids from patients with juvenile-onset (Type 1) diabetes mellitus have revealed significantly elevated levels of 4-deoxythreonic acid. (PMID: 2947647)
The normal urinary constituent 4-deoxythreonic acid was found to diminish in urine incubated with E. coli. (PMID: 3910670) [HMDB] |
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CAS Number | 5057-93-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C4H8O4 |
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IUPAC name | (2S,3R)-2,3-dihydroxybutanoic acid |
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InChI Identifier | InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1 |
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InChI Key | LOUGYXZSURQALL-GBXIJSLDSA-N |
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Isomeric SMILES | C[C@@H](O)[C@H](O)C(O)=O |
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Average Molecular Weight | 120.1039 |
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Monoisotopic Molecular Weight | 120.042258744 |
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Classification |
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Description | Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Sugar acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-hydroxy acid
- Short-chain hydroxy acid
- Sugar acid
- Monosaccharide
- Hydroxy acid
- Alpha-hydroxy acid
- Fatty acid
- Secondary alcohol
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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Disposition | Source: Biological location: |
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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 | 4-Deoxythreonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002g-9000000000-4f8b3914e68986e2fc76 | Spectrum | Predicted GC-MS | 4-Deoxythreonic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-7594000000-41795a8299b4ed9a75dc | Spectrum | Predicted GC-MS | 4-Deoxythreonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-0uk9-3900000000-5fd7ebfcf6875e23274a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0umr-9500000000-6fef2d02f632a0eefd83 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9000000000-825548e71f4decf6fa07 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-9700000000-c98992a42c3b24d2b299 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05di-9100000000-15421a37ae239a136cea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-bdc0f45a587e25111ed4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-9800000000-2fbe96770b983d31a58d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-9000000000-a0881fec62969be92bad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-16140d690957c073bf98 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9200000000-794a2a36a438372a84c3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4j-9000000000-1db4f99bbccdd36ec8b0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-488ae4d8cef018c0dfe1 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9139682 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10964471 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB02453 |
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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 | Not Available |
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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 | Not Available |
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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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