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 20:47:28 UTC |
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Update Date | 2022-03-07 03:18:01 UTC |
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HMDB ID | HMDB0094723 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-hydroxyphenylpropionylglycine |
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Description | 2-hydroxyphenylpropionylglycine 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-hydroxyphenylpropionylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(N=C(O)CCC1=CC=CC=C1)C(O)=O InChI=1S/C11H13NO4/c13-9(12-10(14)11(15)16)7-6-8-4-2-1-3-5-8/h1-5,10,14H,6-7H2,(H,12,13)(H,15,16) |
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Synonyms | Not Available |
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Chemical Formula | C11H13NO4 |
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Average Molecular Weight | 223.228 |
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Monoisotopic Molecular Weight | 223.084457903 |
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IUPAC Name | 2-hydroxy-2-[(1-hydroxy-3-phenylpropylidene)amino]acetic acid |
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Traditional Name | hydroxy[(1-hydroxy-3-phenylpropylidene)amino]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(N=C(O)CCC1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C11H13NO4/c13-9(12-10(14)11(15)16)7-6-8-4-2-1-3-5-8/h1-5,10,14H,6-7H2,(H,12,13)(H,15,16) |
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InChI Key | LGQPWAWSLIEESE-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
- Alpha-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Alkanolamine
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- 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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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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2-hydroxyphenylpropionylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(N=C(O)CCC1=CC=CC=C1)C(=O)O | 2078.7 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,1TMS,isomer #2 | C[Si](C)(C)OC(CCC1=CC=CC=C1)=NC(O)C(=O)O | 2027.5 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,1TMS,isomer #3 | C[Si](C)(C)OC(=O)C(O)N=C(O)CCC1=CC=CC=C1 | 2034.2 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(CCC1=CC=CC=C1)=NC(O[Si](C)(C)C)C(=O)O | 2068.8 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(N=C(O)CCC1=CC=CC=C1)O[Si](C)(C)C | 2071.1 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C(O)N=C(CCC1=CC=CC=C1)O[Si](C)(C)C | 2021.2 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(N=C(CCC1=CC=CC=C1)O[Si](C)(C)C)O[Si](C)(C)C | 2041.3 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(N=C(O)CCC1=CC=CC=C1)C(=O)O | 2294.9 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1)=NC(O)C(=O)O | 2298.6 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(O)N=C(O)CCC1=CC=CC=C1 | 2260.7 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1)=NC(O[Si](C)(C)C(C)(C)C)C(=O)O | 2545.2 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(N=C(O)CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 2507.4 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(O)N=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 2483.7 | Semi standard non polar | 33892256 | 2-hydroxyphenylpropionylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(N=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2705.4 | 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 - 2-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9810000000-b3f068074118b6264cde | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-00di-7449200000-7efaeebd375c299f6075 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-hydroxyphenylpropionylglycine 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 - 2-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-0590000000-c17c89534aab7d95fcc3 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-000y-5930000000-a1321fca5460f92dd63e | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-0006-9300000000-a7a2a0b4fe3975756b04 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-006x-9260000000-e10fd2f50be7f77a2030 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-0006-9410000000-1441e9d40e7ed663c798 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-006x-9200000000-d0c0514dfa845c442e6a | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-0abc-3950000000-ac9388b95ffbc7a0bc2e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-052f-9700000000-daf517bd944a3009303f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-0a6u-9800000000-58208b2b117403cf8d55 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-8390000000-8ff4adb4c273d7e61a5f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-052f-9600000000-10e4678904ebba99627c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-002f-9100000000-a44f67ed79717f3819dc | 2021-09-24 | Wishart Lab | View Spectrum |
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