Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-11-01 18:42:16 UTC |
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Update Date | 2022-03-07 03:18:21 UTC |
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HMDB ID | HMDB0240731 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Adipoylglycine |
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Description | 66060-81-9 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. 66060-81-9 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14) |
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Synonyms | Not Available |
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Chemical Formula | C8H13NO5 |
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Average Molecular Weight | 203.194 |
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Monoisotopic Molecular Weight | 203.079372523 |
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IUPAC Name | 5-[(carboxymethyl)carbamoyl]pentanoic acid |
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Traditional Name | 5-(carboxymethylcarbamoyl)pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCCCC(=O)NCC(O)=O |
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InChI Identifier | InChI=1S/C8H13NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-5H2,(H,9,10)(H,11,12)(H,13,14) |
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InChI Key | UJHDYVYBNDNRRQ-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
- Medium-chain fatty acid
- Amino fatty acid
- Dicarboxylic acid or derivatives
- Fatty amide
- Fatty acyl
- Fatty acid
- N-acyl-amine
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organonitrogen 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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Adipoylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O | 1958.1 | Semi standard non polar | 33892256 | Adipoylglycine,1TMS,isomer #2 | C[Si](C)(C)OC(=O)CNC(=O)CCCCC(=O)O | 1945.7 | Semi standard non polar | 33892256 | Adipoylglycine,1TMS,isomer #3 | C[Si](C)(C)N(CC(=O)O)C(=O)CCCCC(=O)O | 1950.2 | Semi standard non polar | 33892256 | Adipoylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O[Si](C)(C)C | 2051.7 | Semi standard non polar | 33892256 | Adipoylglycine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O)[Si](C)(C)C | 2002.3 | Semi standard non polar | 33892256 | Adipoylglycine,2TMS,isomer #3 | C[Si](C)(C)OC(=O)CN(C(=O)CCCCC(=O)O)[Si](C)(C)C | 2011.0 | Semi standard non polar | 33892256 | Adipoylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2037.3 | Semi standard non polar | 33892256 | Adipoylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2027.0 | Standard non polar | 33892256 | Adipoylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2182.7 | Standard polar | 33892256 | Adipoylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O | 2218.0 | Semi standard non polar | 33892256 | Adipoylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CCCCC(=O)O | 2216.2 | Semi standard non polar | 33892256 | Adipoylglycine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CCCCC(=O)O | 2195.1 | Semi standard non polar | 33892256 | Adipoylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2502.8 | Semi standard non polar | 33892256 | Adipoylglycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2502.1 | Semi standard non polar | 33892256 | Adipoylglycine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CCCCC(=O)O)[Si](C)(C)C(C)(C)C | 2496.7 | Semi standard non polar | 33892256 | Adipoylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2695.6 | Semi standard non polar | 33892256 | Adipoylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2611.3 | Standard non polar | 33892256 | Adipoylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2553.9 | Standard 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 - Adipoylglycine 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 - Adipoylglycine 10V, Negative-QTOF | splash10-0udi-3490000000-001ce7648fe8c6e6e72b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipoylglycine 20V, Negative-QTOF | splash10-00di-9400000000-160ae76994b9451a2c71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipoylglycine 40V, Negative-QTOF | splash10-00di-9000000000-937c604fdedad009c2e2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipoylglycine 10V, Positive-QTOF | splash10-0fbi-7960000000-a2f63211a297888a4f13 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipoylglycine 20V, Positive-QTOF | splash10-0cgi-9200000000-4888c4396975ccd6e805 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Adipoylglycine 40V, Positive-QTOF | splash10-0a4i-9000000000-9042a239fe0b38e12253 | 2021-09-25 | 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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