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 20:48:06 UTC |
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Update Date | 2022-03-07 03:18:02 UTC |
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HMDB ID | HMDB0094778 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-hydroxyoct-6-enoylglycine |
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Description | 2-[(1,7-dihydroxyoct-6-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-[(1,7-dihydroxyoct-6-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1,7-Dihydroxyoct-6-en-1-ylidene)amino]acetate | Generator |
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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-[(1,7-dihydroxyoct-6-en-1-ylidene)amino]acetic acid |
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Traditional Name | [(1,7-dihydroxyoct-6-en-1-ylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)=CCCCCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15) |
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InChI Key | WUBDMERLTDSFLW-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
- Enol
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen 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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7-hydroxyoct-6-enoylglycine,1TMS,isomer #1 | CC(=CCCCCC(O)=NCC(=O)O)O[Si](C)(C)C | 2039.7 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,1TMS,isomer #2 | CC(O)=CCCCCC(=NCC(=O)O)O[Si](C)(C)C | 2051.8 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,1TMS,isomer #3 | CC(O)=CCCCCC(O)=NCC(=O)O[Si](C)(C)C | 2028.0 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TMS,isomer #1 | CC(=CCCCCC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2100.8 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TMS,isomer #2 | CC(=CCCCCC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2086.9 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TMS,isomer #3 | CC(O)=CCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2078.2 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,3TMS,isomer #1 | CC(=CCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2141.0 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,1TBDMS,isomer #1 | CC(=CCCCCC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2280.2 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,1TBDMS,isomer #2 | CC(O)=CCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2266.3 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,1TBDMS,isomer #3 | CC(O)=CCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 2255.3 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TBDMS,isomer #1 | CC(=CCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2542.5 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TBDMS,isomer #2 | CC(=CCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2539.9 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,2TBDMS,isomer #3 | CC(O)=CCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2504.6 | Semi standard non polar | 33892256 | 7-hydroxyoct-6-enoylglycine,3TBDMS,isomer #1 | CC(=CCCCCC(=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 | 2713.4 | 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-hydroxyoct-6-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9300000000-3c393f0634539b8ab5aa | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-hydroxyoct-6-enoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-01dl-9424400000-8e14588a0a5057e2d20e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-hydroxyoct-6-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 - 7-hydroxyoct-6-enoylglycine 10V, Negative-QTOF | splash10-03di-0690000000-53dbca0105c793b75d2a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 20V, Negative-QTOF | splash10-0229-2920000000-68b801842657216c1bfb | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 40V, Negative-QTOF | splash10-00dl-9200000000-2854bbb49696df9221c0 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 10V, Positive-QTOF | splash10-00di-9520000000-5253f15a7952ca74d44f | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-5f98b6bbc81b1267b88d | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 40V, Positive-QTOF | splash10-05i0-9000000000-a4f98090550b1b2f2a9a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 10V, Negative-QTOF | splash10-03k9-8390000000-2456a6145a1f4389f327 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 20V, Negative-QTOF | splash10-00di-7910000000-baaf3bfc05b301e1f110 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 40V, Negative-QTOF | splash10-05fr-9100000000-486d866efb8dd95ca5e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 10V, Positive-QTOF | splash10-03xv-2920000000-a7d82484c14c13f8d8c2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 20V, Positive-QTOF | splash10-02a2-9200000000-959dbccc679744baf01a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-hydroxyoct-6-enoylglycine 40V, Positive-QTOF | splash10-052g-9000000000-de45bc5c37e1b299611d | 2021-09-22 | Wishart Lab | View Spectrum |
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