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 20:47:34 UTC |
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Update Date | 2022-03-07 03:18:02 UTC |
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HMDB ID | HMDB0094758 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-hydroxyoct-7-enoylglycine |
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Description | 4-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. 4-hydroxyoct-7-enoylglycine is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H17NO4/c1-2-3-4-8(12)5-6-9(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-[(1,4-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-[(1,4-dihydroxyoct-7-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,4-dihydroxyoct-7-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCC=C)CCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H17NO4/c1-2-3-4-8(12)5-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15) |
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InChI Key | BSGZKWNLFLXBEC-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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4-hydroxyoct-7-enoylglycine,1TMS,isomer #1 | C=CCCC(CCC(O)=NCC(=O)O)O[Si](C)(C)C | 1887.9 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,1TMS,isomer #2 | C=CCCC(O)CCC(=NCC(=O)O)O[Si](C)(C)C | 1943.9 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,1TMS,isomer #3 | C=CCCC(O)CCC(O)=NCC(=O)O[Si](C)(C)C | 1892.6 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TMS,isomer #1 | C=CCCC(CCC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 1947.0 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TMS,isomer #2 | C=CCCC(CCC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1931.0 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TMS,isomer #3 | C=CCCC(O)CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1946.2 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,3TMS,isomer #1 | C=CCCC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1956.2 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,1TBDMS,isomer #1 | C=CCCC(CCC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2142.6 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,1TBDMS,isomer #2 | C=CCCC(O)CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2152.6 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,1TBDMS,isomer #3 | C=CCCC(O)CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2112.1 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TBDMS,isomer #1 | C=CCCC(CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2385.5 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TBDMS,isomer #2 | C=CCCC(CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2364.5 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,2TBDMS,isomer #3 | C=CCCC(O)CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2350.0 | Semi standard non polar | 33892256 | 4-hydroxyoct-7-enoylglycine,3TBDMS,isomer #1 | C=CCCC(CCC(=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 | 2546.9 | 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 - 4-hydroxyoct-7-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9400000000-444d388e9aed9d26cd72 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxyoct-7-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-02i7-9316300000-2c45cbc94233943750da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-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 - 4-hydroxyoct-7-enoylglycine 10V, Negative-QTOF | splash10-03di-1690000000-621be0bfb17eb8158151 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 20V, Negative-QTOF | splash10-022a-5930000000-bdcbdf1cf3499ab152ff | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-aa461097ce42fba650e8 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 10V, Positive-QTOF | splash10-00dj-9620000000-5cd4fccf829671fe896f | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-a90d9c8558411c862021 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-21a7669d8c122b4da76c | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 10V, Positive-QTOF | splash10-014j-6960000000-34289bce14e8cc1e2f22 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-000t-9300000000-2844ee97168ece58b7b0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-05fr-9100000000-45b0921737434e04148b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 10V, Negative-QTOF | splash10-0229-9650000000-09610b6e7063451f63a2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 20V, Negative-QTOF | splash10-00di-9400000000-e500ff82cddf6ed39e78 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00dl-9400000000-a76282552822ad228dea | 2021-09-25 | 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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