Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 19:12:54 UTC |
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Update Date | 2021-09-26 23:14:42 UTC |
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HMDB ID | HMDB0258037 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate |
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Description | 3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-hydroxypropanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on 3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-hydroxypropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,4r,5r)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(O)C(=O)OC(C=O)C(O)C(O)C(O)CO InChI=1S/C9H16O8/c1-4(12)9(16)17-6(3-11)8(15)7(14)5(13)2-10/h3-8,10,12-15H,2H2,1H3 |
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Synonyms | Value | Source |
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3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl 2-hydroxypropanoic acid | Generator | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoic acid | Generator |
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Chemical Formula | C9H16O8 |
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Average Molecular Weight | 252.219 |
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Monoisotopic Molecular Weight | 252.084517475 |
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IUPAC Name | 3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-hydroxypropanoate |
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Traditional Name | 3,4,5,6-tetrahydroxy-1-oxohexan-2-yl 2-hydroxypropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(=O)OC(C=O)C(O)C(O)C(O)CO |
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InChI Identifier | InChI=1S/C9H16O8/c1-4(12)9(16)17-6(3-11)8(15)7(14)5(13)2-10/h3-8,10,12-15H,2H2,1H3 |
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InChI Key | GGTVXTGXRPOKPC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Medium-chain aldehyde
- Sugar acid
- Beta-hydroxy aldehyde
- Monosaccharide
- Alpha-acyloxy aldehyde
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Aldehyde
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate | CC(O)C(=O)OC(C=O)C(O)C(O)C(O)CO | 3926.5 | Standard polar | 33892256 | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate | CC(O)C(=O)OC(C=O)C(O)C(O)C(O)CO | 1976.1 | Standard non polar | 33892256 | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate | CC(O)C(=O)OC(C=O)C(O)C(O)C(O)CO | 1995.3 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate,6TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2191.9 | Semi standard non polar | 33892256 | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate,6TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2273.1 | Standard non polar | 33892256 | [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate,6TMS,isomer #1 | CC(O[Si](C)(C)C)C(=O)OC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C | 2332.4 | Standard 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 - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-06yc-9320000000-0ad9d5cc32d6738b69b2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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