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 20:47:33 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094748 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-hydroxyoct-4-enoylglycine |
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Description | 2-[(1,3-dihydroxyoct-4-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-[(1,3-dihydroxyoct-4-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1,3-Dihydroxyoct-4-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-[(1,3-dihydroxyoct-4-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,3-dihydroxyoct-4-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCC=CC(O)CC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h4-5,8,12H,2-3,6-7H2,1H3,(H,11,13)(H,14,15) |
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InChI Key | IOCPAKRBLOJWOF-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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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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3-hydroxyoct-4-enoylglycine,1TMS,isomer #1 | CCCC=CC(CC(O)=NCC(=O)O)O[Si](C)(C)C | 1896.4 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,1TMS,isomer #2 | CCCC=CC(O)CC(=NCC(=O)O)O[Si](C)(C)C | 1878.4 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,1TMS,isomer #3 | CCCC=CC(O)CC(O)=NCC(=O)O[Si](C)(C)C | 1852.1 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TMS,isomer #1 | CCCC=CC(CC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 1920.7 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TMS,isomer #2 | CCCC=CC(CC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1923.4 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TMS,isomer #3 | CCCC=CC(O)CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1890.7 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,3TMS,isomer #1 | CCCC=CC(CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1935.8 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,1TBDMS,isomer #1 | CCCC=CC(CC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2134.2 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,1TBDMS,isomer #2 | CCCC=CC(O)CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2105.2 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,1TBDMS,isomer #3 | CCCC=CC(O)CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2075.5 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TBDMS,isomer #1 | CCCC=CC(CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2355.5 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TBDMS,isomer #2 | CCCC=CC(CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2339.4 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,2TBDMS,isomer #3 | CCCC=CC(O)CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2291.6 | Semi standard non polar | 33892256 | 3-hydroxyoct-4-enoylglycine,3TBDMS,isomer #1 | CCCC=CC(CC(=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 | 2537.8 | 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 - 3-hydroxyoct-4-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9300000000-19158cfa35252f3e328a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxyoct-4-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-00vi-9105400000-eae79ef6a7398823a7c6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxyoct-4-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 - 3-hydroxyoct-4-enoylglycine 10V, Negative-QTOF | splash10-03di-1790000000-29f1fa21961db75f2218 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 20V, Negative-QTOF | splash10-02ft-7920000000-ac248ad7bb7166b51615 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 40V, Negative-QTOF | splash10-00di-9100000000-d66f21b70a31e552c13a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 10V, Positive-QTOF | splash10-00dj-9520000000-ace0b6408d062d4d8d4d | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-c1f89929be8d8cef1c54 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 40V, Positive-QTOF | splash10-0ab9-9000000000-ea6c099f5987b5ffab3a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 10V, Positive-QTOF | splash10-014j-7970000000-87e921f6087210730dc8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 20V, Positive-QTOF | splash10-008a-9100000000-638318b6275cdcbeb474 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 40V, Positive-QTOF | splash10-00r6-9000000000-d28bf0a59b5e8f564178 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 10V, Negative-QTOF | splash10-022a-9640000000-36fa6f2aed36543a8815 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 20V, Negative-QTOF | splash10-0229-9500000000-5dc8b0f4dc9ff81ff1b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-4-enoylglycine 40V, Negative-QTOF | splash10-00di-9000000000-67a1e55c9403e5639286 | 2021-09-22 | Wishart Lab | View Spectrum |
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