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 03:18:02 UTC |
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HMDB ID | HMDB0094751 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-hydroxyoct-7-enoylglycine |
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Description | 3-hydroxyoct-7-enoylglycine 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. 3-hydroxyoct-7-enoylglycine 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/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1,3-Dihydroxyoct-7-en-1-ylidene)amino]acetate | Generator, HMDB |
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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-7-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,3-dihydroxyoct-7-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCCC=C)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/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15) |
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InChI Key | SFHDCMCAJXPGRB-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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3-hydroxyoct-7-enoylglycine,1TMS,isomer #1 | C=CCCCC(CC(O)=NCC(=O)O)O[Si](C)(C)C | 1844.5 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,1TMS,isomer #2 | C=CCCCC(O)CC(=NCC(=O)O)O[Si](C)(C)C | 1895.9 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,1TMS,isomer #3 | C=CCCCC(O)CC(O)=NCC(=O)O[Si](C)(C)C | 1859.6 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TMS,isomer #1 | C=CCCCC(CC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 1904.0 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TMS,isomer #2 | C=CCCCC(CC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1884.7 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TMS,isomer #3 | C=CCCCC(O)CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1913.0 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,3TMS,isomer #1 | C=CCCCC(CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1905.3 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,1TBDMS,isomer #1 | C=CCCCC(CC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2079.9 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,1TBDMS,isomer #2 | C=CCCCC(O)CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2124.0 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,1TBDMS,isomer #3 | C=CCCCC(O)CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2077.3 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TBDMS,isomer #1 | C=CCCCC(CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2330.6 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TBDMS,isomer #2 | C=CCCCC(CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2313.9 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,2TBDMS,isomer #3 | C=CCCCC(O)CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2319.5 | Semi standard non polar | 33892256 | 3-hydroxyoct-7-enoylglycine,3TBDMS,isomer #1 | C=CCCCC(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 | 2514.7 | 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 - 3-hydroxyoct-7-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9300000000-6fb98a6dcaacf3a9ae3b | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxyoct-7-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-02ov-9416300000-76acc83977593fb42a74 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxyoct-7-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-7-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-7-enoylglycine 20V, Negative-QTOF | splash10-02mj-7920000000-7338be94c1d9a46e7382 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00di-9100000000-e2289457670b16e5184c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 10V, Positive-QTOF | splash10-00dj-9520000000-39c181b9d2fd053f1600 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-d349d5146b0c65836982 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-0ab9-9000000000-0ce00f8d4fa506bc4542 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 10V, Positive-QTOF | splash10-00kb-9530000000-0b3c6744708074d42764 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-0159-9100000000-2fc4cd52d5986d182427 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-014i-9000000000-94ec3385d52bb1dbd3f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 10V, Negative-QTOF | splash10-0229-9540000000-c0f8c7b69d694d4d234a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 20V, Negative-QTOF | splash10-00di-9300000000-e72614fbe495003a3eaf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00di-9200000000-55baa089936e3a65c3cb | 2021-09-23 | 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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