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 20:47:31 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094739 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-hydroxyoct-2-enoylglycine |
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Description | 2-[(1,2-dihydroxyoct-2-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-2-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/h6,12H,2-5,7H2,1H3,(H,11,15)(H,13,14) |
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Synonyms | Value | Source |
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2-[(1,2-Dihydroxyoct-2-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-2-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,2-dihydroxyoct-2-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC=C(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/h6,12H,2-5,7H2,1H3,(H,11,15)(H,13,14) |
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InChI Key | OVNXMWZTBQQPDY-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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2-hydroxyoct-2-enoylglycine,1TMS,isomer #1 | CCCCCC=C(O[Si](C)(C)C)C(O)=NCC(=O)O | 1983.7 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,1TMS,isomer #2 | CCCCCC=C(O)C(=NCC(=O)O)O[Si](C)(C)C | 1956.8 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,1TMS,isomer #3 | CCCCCC=C(O)C(O)=NCC(=O)O[Si](C)(C)C | 1953.3 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TMS,isomer #1 | CCCCCC=C(O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C | 1978.3 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TMS,isomer #2 | CCCCCC=C(O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C | 2036.0 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TMS,isomer #3 | CCCCCC=C(O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2012.3 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,3TMS,isomer #1 | CCCCCC=C(O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2004.5 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,1TBDMS,isomer #1 | CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O | 2214.2 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,1TBDMS,isomer #2 | CCCCCC=C(O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2189.4 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,1TBDMS,isomer #3 | CCCCCC=C(O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2200.0 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TBDMS,isomer #1 | CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2411.2 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TBDMS,isomer #2 | CCCCCC=C(O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2440.3 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,2TBDMS,isomer #3 | CCCCCC=C(O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2415.7 | Semi standard non polar | 33892256 | 2-hydroxyoct-2-enoylglycine,3TBDMS,isomer #1 | CCCCCC=C(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 | 2600.1 | 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-2-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9500000000-c4b902fe4a104d616b2e | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyoct-2-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-014i-9537800000-305bb9da8c0879354ebd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyoct-2-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-2-enoylglycine 10V, Negative-QTOF | splash10-03di-2790000000-3a57e10e6e4d493d0fa8 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 20V, Negative-QTOF | splash10-0230-9610000000-998f96d210888159dd2e | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 40V, Negative-QTOF | splash10-00di-9100000000-38c9d59c1326e8e7b912 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 10V, Positive-QTOF | splash10-00di-9120000000-3f32d6b1d9abdbbb3896 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-317305ccbedaeb3e2420 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-58597d994976866856cf | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 10V, Negative-QTOF | splash10-022a-9750000000-6473ef71b97984c4cb1f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 20V, Negative-QTOF | splash10-022c-9400000000-e9f6b5938865daeebc93 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 40V, Negative-QTOF | splash10-0a4i-9000000000-8f2e3f665d36f7f3cc5f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 10V, Positive-QTOF | splash10-02t9-9670000000-3e527fd241f56537e7d1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 20V, Positive-QTOF | splash10-0002-9000000000-0df6c5ad7d2272442574 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyoct-2-enoylglycine 40V, Positive-QTOF | splash10-0a6r-9000000000-41724acd21c7212373fc | 2021-09-25 | Wishart Lab | View Spectrum |
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