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 20:49:40 UTC |
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Update Date | 2022-09-22 18:34:30 UTC |
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HMDB ID | HMDB0094812 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-nonenoylglycine |
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Description | 2-[(1-hydroxynon-7-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-hydroxynon-7-en-1-ylidene)amino]acetic acid 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/h2-3H,4-9H2,1H3,(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1-Hydroxynon-7-en-1-ylidene)amino]acetate | Generator |
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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-7-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1-hydroxynon-7-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=CCCCCCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-3H,4-9H2,1H3,(H,12,13)(H,14,15) |
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InChI Key | FALRRKWAQAOVCG-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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Not Available | 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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7-nonenoylglycine,1TMS,isomer #1 | CC=CCCCCCC(=NCC(=O)O)O[Si](C)(C)C | 1915.6 | Semi standard non polar | 33892256 | 7-nonenoylglycine,1TMS,isomer #2 | CC=CCCCCCC(O)=NCC(=O)O[Si](C)(C)C | 1855.2 | Semi standard non polar | 33892256 | 7-nonenoylglycine,2TMS,isomer #1 | CC=CCCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1925.0 | Semi standard non polar | 33892256 | 7-nonenoylglycine,1TBDMS,isomer #1 | CC=CCCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2130.7 | Semi standard non polar | 33892256 | 7-nonenoylglycine,1TBDMS,isomer #2 | CC=CCCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2075.6 | Semi standard non polar | 33892256 | 7-nonenoylglycine,2TBDMS,isomer #1 | CC=CCCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2316.0 | 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 - 7-nonenoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0603-9300000000-60741afc61d1597db28d | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-nonenoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-009f-9121000000-cd4411ea6944f0506d0f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-nonenoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-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 - 7-nonenoylglycine 10V, Negative-QTOF | splash10-03di-0490000000-16625968e9f7b5d8cc95 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 20V, Negative-QTOF | splash10-03k9-3940000000-8478fa7349123d08d1c2 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 40V, Negative-QTOF | splash10-00dl-9200000000-017163525045b8e523a6 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 10V, Positive-QTOF | splash10-0229-9330000000-4cea4055e80447cec068 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-01f843b597e6e6723836 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-646263e0f7ab69e71142 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 10V, Negative-QTOF | splash10-0229-9250000000-e10a6e684cff0c6fc709 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 20V, Negative-QTOF | splash10-0229-9830000000-21fc46828a7cd7159bc6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 40V, Negative-QTOF | splash10-05fr-9000000000-51ff64991f806e6b6378 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 10V, Positive-QTOF | splash10-08fr-9540000000-2fa4172db9605de39cda | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 20V, Positive-QTOF | splash10-0a4i-9000000000-6fa25214ba255fb4d154 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-nonenoylglycine 40V, Positive-QTOF | splash10-05po-9000000000-6fed2063a622671fae88 | 2021-09-25 | Wishart Lab | View Spectrum |
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