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 20:47:27 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094721 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-hydroxyhexanoylglycine |
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Description | 2-[(1,4-dihydroxyhexylidene)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-[(1,4-dihydroxyhexylidene)amino]acetic acid is a moderately basic compound (based on its pKa). |
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Structure | InChI=1S/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) |
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Synonyms | Value | Source |
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2-[(1,4-Dihydroxyhexylidene)amino]acetate | Generator |
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Chemical Formula | C8H15NO4 |
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Average Molecular Weight | 189.211 |
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Monoisotopic Molecular Weight | 189.100107967 |
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IUPAC Name | 2-[(1,4-dihydroxyhexylidene)amino]acetic acid |
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Traditional Name | [(1,4-dihydroxyhexylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(O)CCC(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13) |
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InChI Key | MRWDIRTUXFYBHJ-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
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- 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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4-hydroxyhexanoylglycine,1TMS,isomer #1 | CCC(CCC(O)=NCC(=O)O)O[Si](C)(C)C | 1779.9 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,1TMS,isomer #2 | CCC(O)CCC(=NCC(=O)O)O[Si](C)(C)C | 1807.8 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,1TMS,isomer #3 | CCC(O)CCC(O)=NCC(=O)O[Si](C)(C)C | 1769.5 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TMS,isomer #1 | CCC(CCC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 1828.0 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TMS,isomer #2 | CCC(CCC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1795.9 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TMS,isomer #3 | CCC(O)CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1817.8 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,3TMS,isomer #1 | CCC(CCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 1850.1 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,1TBDMS,isomer #1 | CCC(CCC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2016.5 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,1TBDMS,isomer #2 | CCC(O)CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C | 2026.0 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,1TBDMS,isomer #3 | CCC(O)CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C | 1986.6 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TBDMS,isomer #1 | CCC(CCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2265.9 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TBDMS,isomer #2 | CCC(CCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2240.1 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,2TBDMS,isomer #3 | CCC(O)CCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2205.0 | Semi standard non polar | 33892256 | 4-hydroxyhexanoylglycine,3TBDMS,isomer #1 | CCC(CCC(=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 | 2405.7 | 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 - 4-hydroxyhexanoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9300000000-410fa8da986f85d2bf54 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxyhexanoylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-0113-9315000000-1e0076c169342542a442 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxyhexanoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxyhexanoylglycine 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 - 4-hydroxyhexanoylglycine 10V, Negative-QTOF | splash10-000i-0900000000-0e170eb68fc0b7f457b7 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 20V, Negative-QTOF | splash10-00dr-3900000000-7ced7d391acad10a7e38 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 40V, Negative-QTOF | splash10-00dl-9100000000-fc4bdb6307b86be5831a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 10V, Positive-QTOF | splash10-00di-9800000000-e067ccb232f68a4f59cd | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 20V, Positive-QTOF | splash10-00di-9100000000-e589347f4e3e0a8ec3ae | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-e4417946a6e7b8e3996d | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 10V, Negative-QTOF | splash10-00xr-8900000000-3ad2d198d96854cb6ed0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 20V, Negative-QTOF | splash10-00di-9300000000-4b952d1aa0e9a66fcde0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 40V, Negative-QTOF | splash10-05fr-9000000000-f433f3b691c37e037df7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 10V, Positive-QTOF | splash10-00bc-6900000000-c566f05b2e0f6908ccaa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 20V, Positive-QTOF | splash10-053r-9100000000-337b73fdc0b980acc7af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxyhexanoylglycine 40V, Positive-QTOF | splash10-05fr-9000000000-bb5a551e469cccf96ed2 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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