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 20:49:01 UTC |
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Update Date | 2022-03-07 03:18:03 UTC |
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HMDB ID | HMDB0094798 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,6-octadienoylglycine |
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Description | 2-[(1-hydroxyocta-5,6-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-5,6-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/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14) |
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Synonyms | Value | Source |
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2-[(1-Hydroxyocta-5,6-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-5,6-dien-1-ylidene)amino]acetic acid |
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Traditional Name | [(1-hydroxyocta-5,6-dien-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=C=CCCCC(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/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14) |
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InChI Key | FPTPPYSUWLAYLC-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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5,6-octadienoylglycine,1TMS,isomer #1 | CC=C=CCCCC(=NCC(=O)O)O[Si](C)(C)C | 1867.1 | Semi standard non polar | 33892256 | 5,6-octadienoylglycine,1TMS,isomer #2 | CC=C=CCCCC(O)=NCC(=O)O[Si](C)(C)C | 1819.7 | Semi standard non polar | 33892256 | 5,6-octadienoylglycine,2TMS,isomer #1 | CC=C=CCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1889.3 | Semi standard non polar | 33892256 | 5,6-octadienoylglycine,1TBDMS,isomer #1 | CC=C=CCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2092.8 | Semi standard non polar | 33892256 | 5,6-octadienoylglycine,1TBDMS,isomer #2 | CC=C=CCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2036.2 | Semi standard non polar | 33892256 | 5,6-octadienoylglycine,2TBDMS,isomer #1 | CC=C=CCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2299.0 | 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 - 5,6-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00xu-9300000000-75a4d330f4d472eed742 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-octadienoylglycine GC-MS (2 TMS) - 70eV, Positive | splash10-0100-9131000000-f590cd9e240c39217edf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,6-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 - 5,6-octadienoylglycine 10V, Negative-QTOF | splash10-0002-1900000000-79af44e90ea35973681f | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 20V, Negative-QTOF | splash10-00dj-3900000000-a377c1b96ffe1b77c197 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-83c071e6ba95eb1768fd | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 10V, Positive-QTOF | splash10-00dj-9600000000-d8e929bb3ec24fc7acd4 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-58188521f211200372e1 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-c33867dc9e8de9812ef3 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 10V, Positive-QTOF | splash10-0002-9700000000-39c4a214842002516977 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 20V, Positive-QTOF | splash10-055g-9000000000-05b8324b798089e06a46 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 40V, Positive-QTOF | splash10-00mo-9000000000-81a7ab3cce6b07efa1ea | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 10V, Negative-QTOF | splash10-00di-9300000000-0319912b76c9e5bcd1b4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 20V, Negative-QTOF | splash10-00di-9100000000-e2de64749ace64a15879 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,6-octadienoylglycine 40V, Negative-QTOF | splash10-05fr-9000000000-b15928ac058f76f0b904 | 2021-09-24 | Wishart Lab | View Spectrum |
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