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 17:49:02 UTC |
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Update Date | 2022-03-07 02:53:18 UTC |
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HMDB ID | HMDB0032297 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glyceryl 5-hydroxydecanoate |
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Description | Glyceryl 5-hydroxydecanoate 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 a small amount of articles have been published on Glyceryl 5-hydroxydecanoate. |
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Structure | CCCCCC(O)CCCC(=O)OCC(O)CO InChI=1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3 |
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Synonyms | Value | Source |
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Glyceryl 5-hydroxydecanoic acid | Generator | 1,2,3-Propanetriol mono(5-hydroxydecanoate) | HMDB | 5-Hydroxydecanoic acid, monoester with glycerol | HMDB | Decanoic acid, 5-hydroxy-, monoester with glycerol | HMDB | Glycerol 5-hydroxydecanoate | HMDB | Glycerol mono(5-hydroxydecanoate) | HMDB | Glycerol, mono(5-hydroxydecanoate) | HMDB | Glyceryl mono(5-hydroxydecanoate) | HMDB | Glyeryl 5-hydroxydecanoate | HMDB | 2,3-Dihydroxypropyl 5-hydroxydecanoic acid | Generator |
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Chemical Formula | C13H26O5 |
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Average Molecular Weight | 262.3425 |
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Monoisotopic Molecular Weight | 262.178023942 |
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IUPAC Name | 2,3-dihydroxypropyl 5-hydroxydecanoate |
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Traditional Name | 2,3-dihydroxypropyl 5-hydroxydecanoate |
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CAS Registry Number | 26446-31-1 |
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SMILES | CCCCCC(O)CCCC(=O)OCC(O)CO |
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InChI Identifier | InChI=1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3 |
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InChI Key | ILJDYMFZBMWGGZ-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
- 1-acyl-sn-glycerol
- Monoradylglycerol
- Monoacylglycerol
- Fatty acid ester
- Glycerolipid
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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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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Glyceryl 5-hydroxydecanoate,1TMS,isomer #1 | CCCCCC(CCCC(=O)OCC(O)CO)O[Si](C)(C)C | 2129.2 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,1TMS,isomer #2 | CCCCCC(O)CCCC(=O)OCC(CO)O[Si](C)(C)C | 2138.6 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,1TMS,isomer #3 | CCCCCC(O)CCCC(=O)OCC(O)CO[Si](C)(C)C | 2165.3 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TMS,isomer #1 | CCCCCC(CCCC(=O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C | 2175.0 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TMS,isomer #2 | CCCCCC(CCCC(=O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C | 2190.9 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TMS,isomer #3 | CCCCCC(O)CCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C | 2190.6 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,3TMS,isomer #1 | CCCCCC(CCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2210.9 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,1TBDMS,isomer #1 | CCCCCC(CCCC(=O)OCC(O)CO)O[Si](C)(C)C(C)(C)C | 2362.0 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,1TBDMS,isomer #2 | CCCCCC(O)CCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C | 2368.2 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,1TBDMS,isomer #3 | CCCCCC(O)CCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C | 2371.4 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TBDMS,isomer #1 | CCCCCC(CCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2609.1 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TBDMS,isomer #2 | CCCCCC(CCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2618.6 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,2TBDMS,isomer #3 | CCCCCC(O)CCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2630.2 | Semi standard non polar | 33892256 | Glyceryl 5-hydroxydecanoate,3TBDMS,isomer #1 | CCCCCC(CCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2867.8 | 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 - Glyceryl 5-hydroxydecanoate GC-MS (3 TMS) - 70eV, Positive | splash10-106r-5491100000-9c847b6eed43dce255dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceryl 5-hydroxydecanoate 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 - Glyceryl 5-hydroxydecanoate 10V, Positive-QTOF | splash10-001i-0090000000-4a385abca44264967b0d | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 20V, Positive-QTOF | splash10-001i-0090000000-4a385abca44264967b0d | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 40V, Positive-QTOF | splash10-03t2-0690000000-0184c8160e813ce2e8de | 2017-10-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 10V, Positive-QTOF | splash10-01xt-0980000000-f062e1469d116932787d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 20V, Positive-QTOF | splash10-0fi1-4930000000-0ccd7372359b0d6360a8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 40V, Positive-QTOF | splash10-0a4l-9200000000-d8ed129b803b7c029e32 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 10V, Positive-QTOF | splash10-001i-0090000000-a27df0c46dd7995c5b36 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 20V, Positive-QTOF | splash10-001i-0090000000-a27df0c46dd7995c5b36 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 40V, Positive-QTOF | splash10-022k-0890000000-c323dc7fdadfce366cc4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 10V, Negative-QTOF | splash10-01p9-1940000000-1399f430808f9cf0cd28 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 20V, Negative-QTOF | splash10-06dr-8900000000-eb8c3f5cad39bb8fb6ec | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 40V, Negative-QTOF | splash10-014i-2900000000-c8948e108b4623574d97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 10V, Positive-QTOF | splash10-014i-0090000000-d04d8d54ac347bfd88ef | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 20V, Positive-QTOF | splash10-014i-0090000000-d04d8d54ac347bfd88ef | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceryl 5-hydroxydecanoate 40V, Positive-QTOF | splash10-00kb-9050000000-111b45747ee349a34020 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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