Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:18 UTC |
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Update date | 2019-11-26 02:57:15 UTC |
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Primary ID | FDB002261 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D-Threitol |
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Description | D-Threitol, also known as D-threo-tetritol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. D-Threitol exists in all living organisms, ranging from bacteria to humans. D-Threitol has been detected, but not quantified in, several different foods, such as domestic pigs (Sus scrofa domestica), caraways (Carum carvi), mushrooms, oyster mushrooms (Pleurotus ostreatus), and anatidaes (Anatidae). This could make D-threitol a potential biomarker for the consumption of these foods. D-Threitol, with regard to humans, has been found to be associated with several diseases such as colorectal cancer and uremia; D-threitol has also been linked to the inborn metabolic disorder ribose-5-phosphate isomerase deficiency. Based on a literature review a significant number of articles have been published on D-Threitol. |
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CAS Number | 2418-52-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C4H10O4 |
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IUPAC name | (2R,3R)-butane-1,2,3,4-tetrol |
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InChI Identifier | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 |
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InChI Key | UNXHWFMMPAWVPI-UHFFFAOYSA-N |
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Isomeric SMILES | OCC(O)C(O)CO |
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Average Molecular Weight | 122.1198 |
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Monoisotopic Molecular Weight | 122.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl 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 alcohols |
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Alternative Parents | |
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Substituents | - Sugar alcohol
- Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-01ox-9000000000-3ac2b797c104b943b1d7 | 2018-05-25 | View Spectrum | GC-MS | , non-derivatized, GC-MS Spectrum | splash10-0gba-0930000000-e0204c8d02428c3e3770 | Spectrum | GC-MS | , non-derivatized, GC-MS Spectrum | splash10-0gba-0960000000-d9fd44a0ca03aa2b2c7d | Spectrum | GC-MS | , non-derivatized, GC-MS Spectrum | splash10-0gba-0930000000-e0204c8d02428c3e3770 | Spectrum | GC-MS | , non-derivatized, GC-MS Spectrum | splash10-0gba-0930000000-43c8af225d82ebe7adcc | Spectrum | Predicted GC-MS | , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-9000000000-8f6f577c436c69d84442 | Spectrum | Predicted GC-MS | , 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-7249000000-2b2a68afd8e4a9b09f96 | Spectrum | Predicted GC-MS | , 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-05tr-9500000000-c66e9c2cdca98e1a3073 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0006-9000000000-8c8289ff9dce6ace80fb | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0006-9000000000-9a74ea83fa64739762c7 | 2018-05-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-9000000000-34ad3cd7ef2c53acc828 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0abi-9000000000-d8dd8f85d51c2fc749d5 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-6484e77778aff4821957 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-b21b0229b3cca7a445e1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03k9-9500000000-793c9703aa07422f1014 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pd-9000000000-c17f1bba91d64dbd9f41 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-7900000000-12421f1c391587323fb6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-9400000000-45979a06d5c9cf0240d8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-e4d3d8da279144816016 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9100000000-742e9e4308373a8d5b17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-9000000000-7af74ca2560605f4e6d5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-9c835b7fd9ca2f9a74a3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fe0-9200000000-5696f87e798d441fc049 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-98bfc31aa7d0786684e2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-588ee6697087d4260422 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 147828 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C16884 |
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Pubchem Compound ID | 169019 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 48300 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04136 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGW82-S:CHW60-O |
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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 | C00037074 |
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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 | show |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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