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 20:48:47 UTC |
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Update Date | 2022-03-07 03:18:03 UTC |
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HMDB ID | HMDB0094793 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,6-octadienoylglycine |
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Description | 2-[(1-hydroxyocta-3,6-dien-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-hydroxyocta-3,6-dien-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14) |
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Synonyms | Value | Source |
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2-[(1-Hydroxyocta-3,6-dien-1-ylidene)amino]acetate | Generator |
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Chemical Formula | C10H15NO3 |
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Average Molecular Weight | 197.234 |
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Monoisotopic Molecular Weight | 197.105193347 |
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IUPAC Name | 2-[(1-hydroxyocta-3,6-dien-1-ylidene)amino]acetic acid |
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Traditional Name | [(1-hydroxyocta-3,6-dien-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=CCC=CCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3,5-6H,4,7-8H2,1H3,(H,11,12)(H,13,14) |
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InChI Key | ALNNZFFDANFOIM-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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3,6-octadienoylglycine,1TMS,isomer #1 | CC=CCC=CCC(=NCC(=O)O)O[Si](C)(C)C | 1810.3 | Semi standard non polar | 33892256 | 3,6-octadienoylglycine,1TMS,isomer #2 | CC=CCC=CCC(O)=NCC(=O)O[Si](C)(C)C | 1737.9 | Semi standard non polar | 33892256 | 3,6-octadienoylglycine,2TMS,isomer #1 | CC=CCC=CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1823.7 | Semi standard non polar | 33892256 | 3,6-octadienoylglycine,1TBDMS,isomer #1 | CC=CCC=CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2037.7 | Semi standard non polar | 33892256 | 3,6-octadienoylglycine,1TBDMS,isomer #2 | CC=CCC=CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 1971.6 | Semi standard non polar | 33892256 | 3,6-octadienoylglycine,2TBDMS,isomer #1 | CC=CCC=CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2219.7 | 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 - 3,6-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006y-9300000000-728dca198383ea61c96a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,6-octadienoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-0101-9121000000-117e84856f0706cc061b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,6-octadienoylglycine 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 - 3,6-octadienoylglycine 10V, Negative-QTOF | splash10-0002-0900000000-3565763169084779648c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 20V, Negative-QTOF | splash10-00dj-3900000000-4df0d8481b3ab304c477 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-13553c3db30eac18f18c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 10V, Positive-QTOF | splash10-00dj-9600000000-a860eda452e6feab3cad | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-11ec9ebb136c3efc9511 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-951e895f6d63b5aa7661 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 10V, Negative-QTOF | splash10-00di-9300000000-0319912b76c9e5bcd1b4 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 20V, Negative-QTOF | splash10-00di-9100000000-c036b9918fc5c66ab35b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 40V, Negative-QTOF | splash10-05fr-9000000000-ee7afc9d30a00e005d54 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 10V, Positive-QTOF | splash10-0002-9600000000-f86c7ca9116bd861cb6f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 20V, Positive-QTOF | splash10-0pwm-9000000000-ad0593c32d10f99f29a7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,6-octadienoylglycine 40V, Positive-QTOF | splash10-014i-9000000000-5b98a517bf25f38850eb | 2021-09-25 | Wishart Lab | View Spectrum |
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