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 | HMDB0094765 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-hydroxyoct-7-enoylglycine |
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Description | 5-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. 5-hydroxyoct-7-enoylglycine 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/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1,5-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-[(1,5-dihydroxyoct-7-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,5-dihydroxyoct-7-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCCC(O)=NCC(O)=O)CC=C |
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InChI Identifier | InChI=1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15) |
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InChI Key | BQQSSBVFPYJUEZ-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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5-hydroxyoct-7-enoylglycine,1TMS,isomer #1 | C=CCC(CCCC(O)=NCC(=O)O)O[Si](C)(C)C | 1926.7 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,1TMS,isomer #2 | C=CCC(O)CCCC(=NCC(=O)O)O[Si](C)(C)C | 1955.8 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,1TMS,isomer #3 | C=CCC(O)CCCC(O)=NCC(=O)O[Si](C)(C)C | 1904.4 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TMS,isomer #1 | C=CCC(CCCC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 1971.5 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TMS,isomer #2 | C=CCC(CCCC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1959.1 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TMS,isomer #3 | C=CCC(O)CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1946.0 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,3TMS,isomer #1 | C=CCC(CCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1988.7 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,1TBDMS,isomer #1 | C=CCC(CCCC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2181.1 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,1TBDMS,isomer #2 | C=CCC(O)CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2170.9 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,1TBDMS,isomer #3 | C=CCC(O)CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2129.7 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TBDMS,isomer #1 | C=CCC(CCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2426.1 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TBDMS,isomer #2 | C=CCC(CCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2408.0 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,2TBDMS,isomer #3 | C=CCC(O)CCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2366.0 | Semi standard non polar | 33892256 | 5-hydroxyoct-7-enoylglycine,3TBDMS,isomer #1 | C=CCC(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 | 2580.5 | 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-7-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9300000000-a5a7459581b8c959ad84 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-hydroxyoct-7-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-0006-9816300000-d28fd43363202287c70e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-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 - 5-hydroxyoct-7-enoylglycine 10V, Negative-QTOF | splash10-03di-0690000000-f1d07ece8914e8911032 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 20V, Negative-QTOF | splash10-022a-4930000000-2eb0e4d6b68392f7a0c0 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-5a1417a83a4dd07b9411 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-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 - 5-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-00di-9200000000-12115834478d6ac77eb2 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-05i0-9000000000-613de87a0be4eb0f4d9a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 10V, Positive-QTOF | splash10-00kb-9850000000-5ec66ef099af45f5b50d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 20V, Positive-QTOF | splash10-001j-9100000000-7efaccf72ede496cfeb7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 40V, Positive-QTOF | splash10-00dl-9000000000-e7c89cbe08d861f0906b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 10V, Negative-QTOF | splash10-03k9-9480000000-81441127e81c0cf8e018 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 20V, Negative-QTOF | splash10-00di-9800000000-0ad9a6a34b3f6377d0c8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyoct-7-enoylglycine 40V, Negative-QTOF | splash10-00di-9200000000-2f892bbda0c051ae2f57 | 2021-09-25 | Wishart Lab | View Spectrum |
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