Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-08-27 18:22:46 UTC |
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Update Date | 2021-09-14 15:40:12 UTC |
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HMDB ID | HMDB0242159 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Carboxyethyltyrosine |
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Description | 1-Carboxyethyltyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 1-Carboxyethyltyrosine. |
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Structure | [H]C(C)(N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C12H15NO5 |
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Average Molecular Weight | 253.254 |
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Monoisotopic Molecular Weight | 253.095022587 |
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IUPAC Name | (2S)-2-[(1-carboxyethyl)amino]-3-(4-hydroxyphenyl)propanoic acid |
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Traditional Name | (2S)-2-[(1-carboxyethyl)amino]-3-(4-hydroxyphenyl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]C(C)(N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1 |
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InChI Key | PSDIFPFBXWPVJN-MHPPCMCBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Tyrosine and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- Alanine or derivatives
- 3-phenylpropanoic-acid
- L-alpha-amino acid
- Amphetamine or derivatives
- Alpha-amino acid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Amino acid
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 157.919 | 30932474 | DeepCCS | [M-H]- | 155.561 | 30932474 | DeepCCS | [M-2H]- | 188.961 | 30932474 | DeepCCS | [M+Na]+ | 164.188 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Carboxyethyltyrosine,4TMS,isomer #1 | CC(C(=O)O[Si](C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2370.4 | Semi standard non polar | 33892256 | 1-Carboxyethyltyrosine,4TMS,isomer #1 | CC(C(=O)O[Si](C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2300.7 | Standard non polar | 33892256 | 1-Carboxyethyltyrosine,4TMS,isomer #1 | CC(C(=O)O[Si](C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2444.5 | Standard polar | 33892256 | 1-Carboxyethyltyrosine,4TBDMS,isomer #1 | CC(C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3279.8 | Semi standard non polar | 33892256 | 1-Carboxyethyltyrosine,4TBDMS,isomer #1 | CC(C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3071.3 | Standard non polar | 33892256 | 1-Carboxyethyltyrosine,4TBDMS,isomer #1 | CC(C(=O)O[Si](C)(C)C(C)(C)C)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2869.8 | 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 - 1-Carboxyethyltyrosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0btc-4940000000-a9fa1712c19f4d696ec9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Carboxyethyltyrosine 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 - 1-Carboxyethyltyrosine 10V, Positive-QTOF | splash10-08g0-0940000000-35b12ec9ffc99253c3d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethyltyrosine 20V, Positive-QTOF | splash10-03dr-0900000000-55c12b5f4d42bc99738f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethyltyrosine 40V, Positive-QTOF | splash10-0006-7900000000-566521cfdbfe473a9833 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethyltyrosine 10V, Negative-QTOF | splash10-0uei-4960000000-30aefe3abcb79b370296 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethyltyrosine 20V, Negative-QTOF | splash10-02h9-2900000000-98011ee132099db2e338 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethyltyrosine 40V, Negative-QTOF | splash10-00xu-9600000000-c0fe3446b670c68682c6 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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