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 20:49:42 UTC |
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Update Date | 2022-09-22 18:34:30 UTC |
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HMDB ID | HMDB0094813 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-nonenoylglycine |
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Description | 8-nonenoylglycine 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. 8-nonenoylglycine is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2H,1,3-9H2,(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1-Hydroxynon-8-en-1-ylidene)amino]acetate | Generator, HMDB |
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Chemical Formula | C11H19NO3 |
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Average Molecular Weight | 213.277 |
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Monoisotopic Molecular Weight | 213.136493476 |
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IUPAC Name | 2-[(1-hydroxynon-8-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1-hydroxynon-8-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN=C(O)CCCCCCC=C |
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InChI Identifier | InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2H,1,3-9H2,(H,12,13)(H,14,15) |
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InChI Key | JMKMSZNDPGTXAI-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
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen 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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8-nonenoylglycine,1TMS,isomer #1 | C=CCCCCCCC(O)=NCC(=O)O[Si](C)(C)C | 1821.5 | Semi standard non polar | 33892256 | 8-nonenoylglycine,1TMS,isomer #2 | C=CCCCCCCC(=NCC(=O)O)O[Si](C)(C)C | 1878.4 | Semi standard non polar | 33892256 | 8-nonenoylglycine,2TMS,isomer #1 | C=CCCCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1908.8 | Semi standard non polar | 33892256 | 8-nonenoylglycine,1TBDMS,isomer #1 | C=CCCCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2050.0 | Semi standard non polar | 33892256 | 8-nonenoylglycine,1TBDMS,isomer #2 | C=CCCCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2091.0 | Semi standard non polar | 33892256 | 8-nonenoylglycine,2TBDMS,isomer #1 | C=CCCCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2324.5 | 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 - 8-nonenoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-054x-9700000000-0f2189172e66247362db | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-nonenoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-0076-9122000000-7e363d95670b3930675c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-nonenoylglycine 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 - 8-nonenoylglycine 10V, Negative-QTOF | splash10-03di-0490000000-16625968e9f7b5d8cc95 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 20V, Negative-QTOF | splash10-03k9-3940000000-0700ffb03b7094796f86 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 40V, Negative-QTOF | splash10-00dl-9200000000-d6311e67a463ce382b0a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 10V, Positive-QTOF | splash10-0229-9330000000-f6f93a4e86cc584f3587 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-4624e4768ac69354420f | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-f48653b0862c3e35a8b5 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 10V, Negative-QTOF | splash10-01vo-3920000000-7e8a79762df672f6e8f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 20V, Negative-QTOF | splash10-0006-2900000000-dd404b7dbf5bdd83ee7a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 40V, Negative-QTOF | splash10-00di-9600000000-f50d4848de054f1962a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 10V, Positive-QTOF | splash10-01r2-7920000000-0007a671000b5a6e926f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 20V, Positive-QTOF | splash10-0a59-9100000000-6e51e225330631d91011 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-nonenoylglycine 40V, Positive-QTOF | splash10-05mo-9000000000-6fc934e0c2d938797653 | 2021-09-22 | Wishart Lab | View Spectrum |
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