Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-08-01 02:19:48 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094702 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gly-Norvaline |
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Description | Gly-Norvaline, also known as Glycyl-DL-norvaline or Gly-DL-norvaline, is classified as a member of the dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Gly-Norvaline is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer) |
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Structure | InChI=1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) |
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Synonyms | Value | Source |
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Gly-DL-norvaline | ChEMBL, HMDB |
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Chemical Formula | C7H14N2O3 |
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Average Molecular Weight | 174.2 |
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Monoisotopic Molecular Weight | 174.100442319 |
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IUPAC Name | 2-[(2-amino-1-hydroxyethylidene)amino]pentanoic acid |
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Traditional Name | 2-[(2-amino-1-hydroxyethylidene)amino]pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCC(N=C(O)CN)C(O)=O |
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InChI Identifier | InChI=1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) |
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InChI Key | JXIQKLAZYWZTRA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Branched fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary aliphatic amine
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen 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 | Not Available |
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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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Gly-Norvaline,1TMS,isomer #1 | CCCC(N=C(CN)O[Si](C)(C)C)C(=O)O | 1644.0 | Semi standard non polar | 33892256 | Gly-Norvaline,1TMS,isomer #2 | CCCC(N=C(O)CN)C(=O)O[Si](C)(C)C | 1627.4 | Semi standard non polar | 33892256 | Gly-Norvaline,1TMS,isomer #3 | CCCC(N=C(O)CN[Si](C)(C)C)C(=O)O | 1737.7 | Semi standard non polar | 33892256 | Gly-Norvaline,2TMS,isomer #1 | CCCC(N=C(CN)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1679.6 | Semi standard non polar | 33892256 | Gly-Norvaline,2TMS,isomer #2 | CCCC(N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O | 1739.8 | Semi standard non polar | 33892256 | Gly-Norvaline,2TMS,isomer #3 | CCCC(N=C(O)CN[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1743.2 | Semi standard non polar | 33892256 | Gly-Norvaline,2TMS,isomer #4 | CCCC(N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 1885.6 | Semi standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1757.2 | Semi standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1744.3 | Standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2018.9 | Standard polar | 33892256 | Gly-Norvaline,3TMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O | 1930.7 | Semi standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O | 1832.4 | Standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O | 2253.1 | Standard polar | 33892256 | Gly-Norvaline,3TMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1903.8 | Semi standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1828.8 | Standard non polar | 33892256 | Gly-Norvaline,3TMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2191.6 | Standard polar | 33892256 | Gly-Norvaline,4TMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1963.8 | Semi standard non polar | 33892256 | Gly-Norvaline,4TMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1859.3 | Standard non polar | 33892256 | Gly-Norvaline,4TMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1910.4 | Standard polar | 33892256 | Gly-Norvaline,1TBDMS,isomer #1 | CCCC(N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O | 1883.0 | Semi standard non polar | 33892256 | Gly-Norvaline,1TBDMS,isomer #2 | CCCC(N=C(O)CN)C(=O)O[Si](C)(C)C(C)(C)C | 1859.1 | Semi standard non polar | 33892256 | Gly-Norvaline,1TBDMS,isomer #3 | CCCC(N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O | 1954.9 | Semi standard non polar | 33892256 | Gly-Norvaline,2TBDMS,isomer #1 | CCCC(N=C(CN)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2091.0 | Semi standard non polar | 33892256 | Gly-Norvaline,2TBDMS,isomer #2 | CCCC(N=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O | 2163.6 | Semi standard non polar | 33892256 | Gly-Norvaline,2TBDMS,isomer #3 | CCCC(N=C(O)CN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2173.5 | Semi standard non polar | 33892256 | Gly-Norvaline,2TBDMS,isomer #4 | CCCC(N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2256.4 | Semi standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2338.6 | Semi standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2270.8 | Standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #1 | CCCC(N=C(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2351.2 | Standard polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O | 2545.8 | Semi standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O | 2341.1 | Standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #2 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O | 2491.7 | Standard polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2506.1 | Semi standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2412.9 | Standard non polar | 33892256 | Gly-Norvaline,3TBDMS,isomer #3 | CCCC(N=C(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2476.7 | Standard polar | 33892256 | Gly-Norvaline,4TBDMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2764.0 | Semi standard non polar | 33892256 | Gly-Norvaline,4TBDMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2562.1 | Standard non polar | 33892256 | Gly-Norvaline,4TBDMS,isomer #1 | CCCC(N=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2362.3 | 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 - Gly-Norvaline GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9100000000-5edf86298d8aafd6ad04 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gly-Norvaline GC-MS (2 TMS) - 70eV, Positive | splash10-001i-9120000000-c81b51ee7cfc9f59a7c2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gly-Norvaline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Gly-Norvaline 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 - Gly-Norvaline 10V, Negative-QTOF | splash10-00di-0900000000-2157e387f4c3da655d96 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 20V, Negative-QTOF | splash10-05i0-4900000000-52949c4757d5e8e0bf09 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 40V, Negative-QTOF | splash10-00dl-9100000000-24b5e593eb37be4b04cf | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 10V, Positive-QTOF | splash10-004i-3900000000-f4dcd707686eb19a41d4 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 20V, Positive-QTOF | splash10-0089-9400000000-cbe5f93799e1c2a848aa | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 40V, Positive-QTOF | splash10-00ec-9000000000-ca88d925a8ae23ae8442 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 10V, Negative-QTOF | splash10-03xr-0900000000-390a99f7febb06c35794 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 20V, Negative-QTOF | splash10-0a4i-9500000000-b3624978c2069938e000 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 40V, Negative-QTOF | splash10-0006-9100000000-4514d0777a0c88c66df0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 10V, Positive-QTOF | splash10-00or-1900000000-cbf3c67d0d9e8b6c7e62 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 20V, Positive-QTOF | splash10-00di-9100000000-dcaa45d7b1d75af94fb9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Gly-Norvaline 40V, Positive-QTOF | splash10-0ab9-9000000000-4bf4529bd29c4d05e790 | 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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