Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-02 20:47:32 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094743 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-hydroxyoct-6-enoylglycine |
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Description | 2-[(1,2-dihydroxyoct-6-en-1-ylidene)amino]acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-[(1,2-dihydroxyoct-6-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h2-3,8,12H,4-7H2,1H3,(H,11,15)(H,13,14) |
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Synonyms | Value | Source |
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2-[(1,2-Dihydroxyoct-6-en-1-ylidene)amino]acetate | Generator |
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Chemical Formula | C10H17NO4 |
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Average Molecular Weight | 215.249 |
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Monoisotopic Molecular Weight | 215.115758031 |
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IUPAC Name | 2-[(1,2-dihydroxyoct-6-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,2-dihydroxyoct-6-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=CCCCC(O)C(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H17NO4/c1-2-3-4-5-6-8(12)10(15)11-7-9(13)14/h2-3,8,12H,4-7H2,1H3,(H,11,15)(H,13,14) |
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InChI Key | GTHOEZJKKOHAFW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-hydroxyoct-6-enoylglycine,1TMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C)C(O)=NCC(=O)O | 1876.1 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,1TMS,isomer #2 | CC=CCCCC(O)C(=NCC(=O)O)O[Si](C)(C)C | 1879.5 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,1TMS,isomer #3 | CC=CCCCC(O)C(O)=NCC(=O)O[Si](C)(C)C | 1861.7 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C | 1918.3 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TMS,isomer #2 | CC=CCCCC(O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C | 1884.0 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TMS,isomer #3 | CC=CCCCC(O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1896.8 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,3TMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1904.0 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,1TBDMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O | 2107.8 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,1TBDMS,isomer #2 | CC=CCCCC(O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2125.4 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,1TBDMS,isomer #3 | CC=CCCCC(O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2093.8 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TBDMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2332.7 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TBDMS,isomer #2 | CC=CCCCC(O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2319.6 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,2TBDMS,isomer #3 | CC=CCCCC(O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2302.1 | Semi standard non polar | 33892256 | 2-hydroxyoct-6-enoylglycine,3TBDMS,isomer #1 | CC=CCCCC(O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2505.9 | 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-hydroxyoct-6-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pdi-9400000000-f78ca0574bf5c629045a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyoct-6-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-032j-9304200000-267db2ad78577c1511c2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyoct-6-enoylglycine 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-hydroxyoct-6-enoylglycine 10V, Negative-QTOF | splash10-03di-2690000000-c4f484e192c9607ceed1 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 20V, Negative-QTOF | splash10-0229-8920000000-49229dadad563ab6ee53 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 40V, Negative-QTOF | splash10-00di-9100000000-080db3f24f6630bc1645 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 10V, Positive-QTOF | splash10-00di-9220000000-f3bab3dc643310eee08b | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-19f57829c25a35849fb9 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-823bc822bebca025c86c | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 10V, Negative-QTOF | splash10-022a-9450000000-1d7453a125aeae149507 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 20V, Negative-QTOF | splash10-022c-9710000000-8c4e1175718b630d7cb1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 40V, Negative-QTOF | splash10-0ab9-9000000000-628ac50a3b564106287a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 10V, Positive-QTOF | splash10-03xs-9530000000-0848f1a1dd1527233dfe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 20V, Positive-QTOF | splash10-000t-9000000000-6c44b4ea68b442a2b7c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-6-enoylglycine 40V, Positive-QTOF | splash10-05r3-9000000000-1b17c61613af8703445d | 2021-09-24 | Wishart Lab | View Spectrum |
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