Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 04:27:03 UTC |
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Update Date | 2022-03-07 03:17:56 UTC |
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HMDB ID | HMDB0062570 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erythro-5-hydroxy-L-lysinium(1+) |
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Description | erythro-5-hydroxy-L-lysinium(1+), also known as (5R)-5-hydroxy-L-lysine, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. erythro-5-hydroxy-L-lysinium(1+) is a very strong basic compound (based on its pKa). |
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Structure | [H][C@](N)(CC[C@@]([H])(O)C[NH3+])C(O)=O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 |
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Synonyms | Value | Source |
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(2S,5R)-2,6-Diazaniumyl-5-hydroxyhexanoate | ChEBI | (5R)-5-Hydroxy-L-lysine | ChEBI | Erythro-5-hydroxy-L-lysinium | ChEBI | Erythro-5-hydroxy-L-lysinium cation | ChEBI | (2S,5R)-2,6-Diazaniumyl-5-hydroxyhexanoic acid | Generator | (2S,5R)-5-Hydroxy-L-lysine | HMDB |
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Chemical Formula | C6H15N2O3 |
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Average Molecular Weight | 163.196 |
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Monoisotopic Molecular Weight | 163.107718771 |
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IUPAC Name | (2R,5S)-5-amino-5-carboxy-2-hydroxypentan-1-aminium |
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Traditional Name | (2R,5S)-5-amino-5-carboxy-2-hydroxypentan-1-aminium |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](N)(CC[C@@]([H])(O)C[NH3+])C(O)=O |
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InChI Identifier | InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 |
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InChI Key | YSMODUONRAFBET-UHNVWZDZSA-O |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon 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 | L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - L-alpha-amino acid
- Medium-chain fatty acid
- Amino fatty acid
- Hydroxy fatty acid
- Fatty acid
- Fatty acyl
- 1,2-aminoalcohol
- Carboxylic acid salt
- Secondary alcohol
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organic salt
- Organic oxide
- Organic cation
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | 9.24 g/l | ALOGPS | LogP | -2.69 | ALOGPS |
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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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Erythro-5-hydroxy-L-lysinium(1+),1TMS,isomer #1 | C[Si](C)(C)O[C@@H](C[NH3+])CC[C@H](N)C(=O)O | 1656.3 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),1TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](N)CC[C@@H](O)C[NH3+] | 1555.8 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),1TMS,isomer #3 | C[Si](C)(C)N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O | 1658.5 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](N)CC[C@H](C[NH3+])O[Si](C)(C)C | 1672.7 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TMS,isomer #2 | C[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C)C(=O)O | 1751.8 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TMS,isomer #3 | C[Si](C)(C)N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O[Si](C)(C)C | 1676.8 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TMS,isomer #4 | C[Si](C)(C)N([C@@H](CC[C@@H](O)C[NH3+])C(=O)O)[Si](C)(C)C | 1843.7 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1768.4 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1775.5 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #1 | C[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1854.6 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #2 | C[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1916.6 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #2 | C[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1807.3 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #2 | C[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2014.0 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C)[Si](C)(C)C | 1857.7 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C)[Si](C)(C)C | 1771.8 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C)[Si](C)(C)C | 2031.6 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1941.5 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1881.2 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1798.8 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H](C[NH3+])CC[C@H](N)C(=O)O | 1884.4 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[C@@H](O)C[NH3+] | 1796.5 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O | 1913.4 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C | 2127.2 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)C(=O)O | 2220.5 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O[Si](C)(C)C(C)(C)C | 2124.9 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N([C@@H](CC[C@@H](O)C[NH3+])C(=O)O)[Si](C)(C)C(C)(C)C | 2303.0 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2435.9 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2404.6 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2166.2 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2600.1 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2436.6 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H](C[NH3+])CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2238.6 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2550.1 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2401.4 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@@H](O)C[NH3+])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2252.7 | Standard polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2835.0 | Semi standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2647.4 | Standard non polar | 33892256 | Erythro-5-hydroxy-L-lysinium(1+),4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[C@H](C[NH3+])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2193.0 | 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 - Erythro-5-hydroxy-L-lysinium(1+) GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9100000000-f415af0cb4531d45b1a7 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) GC-MS (2 TMS) - 70eV, Positive | splash10-0019-5920000000-b7217daa89700b6cddb3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 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 - Erythro-5-hydroxy-L-lysinium(1+) 10V, Positive-QTOF | splash10-02ta-0900000000-492c32592a763d70dc4d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 20V, Positive-QTOF | splash10-0uxs-2900000000-6552d70318fa809d60a2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 40V, Positive-QTOF | splash10-0a4l-9100000000-44fff20dab926b08033e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 10V, Positive-QTOF | splash10-00mk-1900000000-836d3712077447bbac04 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 20V, Positive-QTOF | splash10-0udi-5900000000-5b12fea542d5d5a702d6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythro-5-hydroxy-L-lysinium(1+) 40V, Positive-QTOF | splash10-0a4i-9000000000-92aadc131862a66d39c6 | 2021-09-22 | 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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