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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-03-23 04:42:32 UTC |
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Update Date | 2019-07-23 07:18:57 UTC |
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HMDB ID | HMDB0062620 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | L-Threonic Acid |
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Description | L-threonic Acid, also known as L-Threonate or Magnesium threonate, is classified as a sugar acid or a Sugar acid derivative. Sugar acids are compounds containing a saccharide unit which bears a carboxylic acid group. L-threonic Acid is considered to be soluble (in water) and acidic. L-threonic Acid can be found throughout numerous foods such as Capers, Muscadine grapes, Black huckleberries, and Pecan nuts |
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Structure | |
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Synonyms | Value | Source |
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(2R,3S)-2,3,4-Trihydroxybutanoic acid | Kegg | (2R,3S)-2,3,4-Trihydroxybutanoate | Generator | L-Threonic acid | Generator | Calcium threonate | MeSH | Threonic acid, (R-(r*,s*))-isomer | MeSH | Threonic acid | MeSH | Magnesium threonate | MeSH | 2,3,4-Trihydroxy-(threo)-butanoic acid | MeSH | Calcium L-threonate | MeSH | Threonate | MeSH | Threonic acid, (r*,r*)-isomer | MeSH |
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Chemical Formula | C4H8O5 |
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Average Molecular Weight | 136.1033 |
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Monoisotopic Molecular Weight | 136.037173366 |
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IUPAC Name | (2R,3S)-2,3,4-trihydroxybutanoic acid |
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Traditional Name | threonate |
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CAS Registry Number | 7306-96-9 |
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SMILES | OC[C@H](O)[C@@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 |
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InChI Key | JPIJQSOTBSSVTP-STHAYSLISA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as sugar acids and derivatives. These 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
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Fatty acid
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Primary alcohol
- 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 | Biological location: |
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Role | Industrial application: |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 488 g/l | ALOGPS | LogP | -2.11 | ALOGPS |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - GC-MS (4 TMS) | splash10-0gc3-1980000000-1134cc7dbfebc81101f0 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i0-9000000000-8d139618fe1977b7f75c | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-05i9-9135200000-540f14ba652277646ad0 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-3900000000-2b3d3fb29e0133c070fa | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9300000000-9c5553554eff5afd7d2c | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0r6v-9100000000-b760f5ab8de654f72611 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-009l-9300000000-cea0b9791733d92b7dac | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abl-9100000000-5893bc2f3c3758ba4459 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-b86ae9d1fd6d44595e98 | JSpectraViewer | MoNA |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | Blood | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Colorectal cancer | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Colorectal cancer | | details | Urine | Detected but not Quantified | | Adult (>18 years old) | Both | Bladder cancer | | details |
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Associated Disorders and Diseases |
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Disease References | Colorectal cancer |
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- Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB030975 |
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KNApSAcK ID | C00034314 |
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Chemspider ID | Not Available |
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KEGG Compound ID | C01620 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Threonic_acid |
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METLIN ID | Not Available |
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PubChem Compound | 5460407 |
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PDB ID | Not Available |
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ChEBI ID | 15908 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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