| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-13 19:46:21 UTC |
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| Update Date | 2016-08-01 19:10:55 UTC |
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| Lmdb | LMDB00281 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Threonic acid |
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| Description | Threonic acid, also known as threonate or clarimem, 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. Threonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Threonic acid has been detected, but not quantified in, milk (cow). This could make threonic acid a potential biomarker for the consumption of these foods. It has been found to be a microbial metabolite (PMID: 20615997 ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Threonate | Generator | | (R*,s*)-2,3,4-trihydroxy-butanoate | HMDB | | (R*,s*)-2,3,4-trihydroxy-butanoic acid | HMDB | | Threo-2,3,4-trihydroxybutyrate | HMDB | | Threo-2,3,4-trihydroxybutyric acid | HMDB | | Magnesium threonate | HMDB | | Calcium threonate | HMDB | | Threonic acid, (R-(r*,s*))-isomer | HMDB | | 2,3,4-Trihydroxy-(threo)-butanoic acid | HMDB | | Calcium L-threonate | HMDB | | Threonic acid, (r*,r*)-isomer | HMDB | | ClariMem | HMDB | | L-TAMS compound | HMDB | | L-Threonic acid magnesium salt | HMDB | | MMFS-01 | HMDB | | D-Threonate | HMDB | | Threonic acid | 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 | (2S,3R)-2,3,4-trihydroxybutanoic acid |
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| Traditional Name | threonic acid |
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| CAS Registry Number | 3909-12-4 |
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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+/m1/s1 |
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| InChI Key | JPIJQSOTBSSVTP-GBXIJSLDSA-N |
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| Chemical Taxonomy |
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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
- 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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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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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 | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-00kb-0930000000-5d71818cd6db7ec8d1ae | Spectrum | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-00kb-0930000000-5d71818cd6db7ec8d1ae | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i0-9000000000-a6368075271779e24860 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-05i9-9135200000-540f14ba652277646ad0 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-00kp-9400000000-65ee9acbf3bfc5e1217d | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00l2-9100000000-530757fa85c48c04e4f7 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-014j-9100000000-0598e87e111f68c2e5ad | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-004i-9200000000-091ade190af0ce52426c | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative | splash10-001i-0900000000-cb8ba6605d1dc85ddd48 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-1900000000-67a95eaf677d506929d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9400000000-1a36117238ace5c088fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0r2d-9100000000-62efa9ebb51e5c537e84 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-009l-9300000000-dd4e44912147d53588d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abc-9000000000-8f75a955a50587cab80c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-5add1fb2e5ea1ab055d4 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | Spectrum |
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