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 20:47:35 UTC |
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Update Date | 2022-03-07 03:18:02 UTC |
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HMDB ID | HMDB0094763 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-hydroxyoct-5-enoylglycine |
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Description | 2-[(1,5-dihydroxyoct-5-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-[(1,5-dihydroxyoct-5-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h4,12H,2-3,5-7H2,1H3,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1,5-Dihydroxyoct-5-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-[(1,5-dihydroxyoct-5-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,5-dihydroxyoct-5-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC=C(O)CCCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h4,12H,2-3,5-7H2,1H3,(H,11,13)(H,14,15) |
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InChI Key | GEWWIDJOSLRKMC-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
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Enol
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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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5-hydroxyoct-5-enoylglycine,1TMS,isomer #1 | CCC=C(CCCC(O)=NCC(=O)O)O[Si](C)(C)C | 2037.0 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,1TMS,isomer #2 | CCC=C(O)CCCC(=NCC(=O)O)O[Si](C)(C)C | 2038.7 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,1TMS,isomer #3 | CCC=C(O)CCCC(O)=NCC(=O)O[Si](C)(C)C | 2019.2 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TMS,isomer #1 | CCC=C(CCCC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2078.9 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TMS,isomer #2 | CCC=C(CCCC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2062.6 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TMS,isomer #3 | CCC=C(O)CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2062.0 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,3TMS,isomer #1 | CCC=C(CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2100.8 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,1TBDMS,isomer #1 | CCC=C(CCCC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2254.6 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,1TBDMS,isomer #2 | CCC=C(O)CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2261.3 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,1TBDMS,isomer #3 | CCC=C(O)CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2236.7 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TBDMS,isomer #1 | CCC=C(CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2499.9 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TBDMS,isomer #2 | CCC=C(CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2493.1 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,2TBDMS,isomer #3 | CCC=C(O)CCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2461.9 | Semi standard non polar | 33892256 | 5-hydroxyoct-5-enoylglycine,3TBDMS,isomer #1 | CCC=C(CCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2630.7 | 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 - 5-hydroxyoct-5-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9600000000-4f760b10b5cbf52e1008 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-hydroxyoct-5-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-01dr-9315500000-cef673940b59d829b914 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-hydroxyoct-5-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-hydroxyoct-5-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 - 5-hydroxyoct-5-enoylglycine 10V, Negative-QTOF | splash10-03di-1590000000-00b9aefc70c0ecd7690b | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 20V, Negative-QTOF | splash10-022c-8930000000-8dbdb24fdc1bfbecc2dc | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 40V, Negative-QTOF | splash10-00dl-9000000000-070711f039562a4ffe13 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 10V, Positive-QTOF | splash10-00di-9330000000-a2446b0c6eb5c9b2ea50 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-3e8d66c5a3e01f665864 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 40V, Positive-QTOF | splash10-05i3-9000000000-3f19e87607608b6eeb14 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 10V, Positive-QTOF | splash10-014i-6980000000-419da335ebd67045fe7e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 20V, Positive-QTOF | splash10-00e9-9100000000-0fcec219e70b74b6ff73 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 40V, Positive-QTOF | splash10-00di-9000000000-2893af52ef9cb0f1fd71 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 10V, Negative-QTOF | splash10-03di-3390000000-49c3df6d498395b98a82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 20V, Negative-QTOF | splash10-022a-8910000000-67dbcd56c98e7b609ab1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-5-enoylglycine 40V, Negative-QTOF | splash10-00xr-9000000000-c556f36195bb6669a552 | 2021-09-22 | Wishart Lab | View Spectrum |
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