Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:41:37 UTC |
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Update Date | 2022-03-07 02:53:54 UTC |
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HMDB ID | HMDB0033919 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Deoxy-D-ribitol |
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Description | 2-Deoxy-D-ribitol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 2-Deoxy-D-ribitol has been detected, but not quantified in, herbs and spices. This could make 2-deoxy-D-ribitol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Deoxy-D-ribitol. |
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Structure | InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2 |
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Synonyms | Not Available |
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Chemical Formula | C5H12O4 |
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Average Molecular Weight | 136.1464 |
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Monoisotopic Molecular Weight | 136.073558872 |
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IUPAC Name | pentane-1,2,3,5-tetrol |
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Traditional Name | pentane-1,2,3,5-tetrol |
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CAS Registry Number | Not Available |
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SMILES | OCCC(O)C(O)CO |
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InChI Identifier | InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2 |
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InChI Key | ZDAWZDFBPUUDAY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
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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 | Alcohols and polyols |
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Direct Parent | Secondary alcohols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- Polyol
- Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Deoxy-D-ribitol,1TMS,isomer #1 | C[Si](C)(C)OCCC(O)C(O)CO | 1445.3 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TMS,isomer #2 | C[Si](C)(C)OC(CCO)C(O)CO | 1428.5 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TMS,isomer #3 | C[Si](C)(C)OC(CO)C(O)CCO | 1437.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TMS,isomer #4 | C[Si](C)(C)OCC(O)C(O)CCO | 1439.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #1 | C[Si](C)(C)OCCC(O[Si](C)(C)C)C(O)CO | 1512.4 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #2 | C[Si](C)(C)OCCC(O)C(CO)O[Si](C)(C)C | 1539.5 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #3 | C[Si](C)(C)OCCC(O)C(O)CO[Si](C)(C)C | 1552.9 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #4 | C[Si](C)(C)OC(CO)C(CCO)O[Si](C)(C)C | 1508.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #5 | C[Si](C)(C)OCC(O)C(CCO)O[Si](C)(C)C | 1529.7 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TMS,isomer #6 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)CCO | 1532.9 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TMS,isomer #1 | C[Si](C)(C)OCCC(O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1582.7 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TMS,isomer #2 | C[Si](C)(C)OCCC(O[Si](C)(C)C)C(O)CO[Si](C)(C)C | 1588.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TMS,isomer #3 | C[Si](C)(C)OCCC(O)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1606.9 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TMS,isomer #4 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(CCO)O[Si](C)(C)C | 1575.0 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,4TMS,isomer #1 | C[Si](C)(C)OCCC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 1588.6 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(O)C(O)CO | 1686.7 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CCO)C(O)CO | 1672.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(CO)C(O)CCO | 1672.4 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(O)C(O)CCO | 1666.5 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(O)CO | 1967.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCC(O)C(CO)O[Si](C)(C)C(C)(C)C | 1967.0 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCCC(O)C(O)CO[Si](C)(C)C(C)(C)C | 1976.7 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(CO)C(CCO)O[Si](C)(C)C(C)(C)C | 1953.2 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OCC(O)C(CCO)O[Si](C)(C)C(C)(C)C | 1961.3 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)CCO | 1964.9 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2202.3 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C | 2209.1 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCCC(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2215.2 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(CCO)O[Si](C)(C)C(C)(C)C | 2197.0 | Semi standard non polar | 33892256 | 2-Deoxy-D-ribitol,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2423.0 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-9000000000-839920e63ae81833c843 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Deoxy-D-ribitol GC-MS (4 TMS) - 70eV, Positive | splash10-0a4r-8239400000-e124927e21f7d46072cc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Deoxy-D-ribitol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Positive-QTOF | splash10-014r-1900000000-1d6f0c49719625480ec0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Positive-QTOF | splash10-0002-9400000000-930d72de6d5f26e844ff | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Positive-QTOF | splash10-0pba-9200000000-cfcf887fe98d3efc39ae | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Negative-QTOF | splash10-000i-3900000000-2700ddc4f5cfbb58b270 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Negative-QTOF | splash10-0551-9300000000-9cbfd49729ae70e723c7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Negative-QTOF | splash10-0abm-9000000000-2c75d0978b923b706f82 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Negative-QTOF | splash10-0a4r-9600000000-27094c8c9dff7a6077d5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Negative-QTOF | splash10-0a4i-9000000000-7d8d0517d4705455e257 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Negative-QTOF | splash10-052f-9000000000-fe53649d05e8056353de | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 10V, Positive-QTOF | splash10-0uxr-7900000000-f1f7bfd37043335b02c1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 20V, Positive-QTOF | splash10-0k92-9300000000-2e0d55e703bfc59cd5da | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Deoxy-D-ribitol 40V, Positive-QTOF | splash10-0005-9000000000-60ddf91bc24f49a7d70c | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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