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 | HMDB0094726 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-hydroxyphenylpropionylglycine |
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Description | 5-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. 5-hydroxyphenylpropionylglycine is a moderately basic compound (based on its pKa). |
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Structure | OC(=O)CN=C(O)CCC1=CC(O)=CC=C1 InChI=1S/C11H13NO4/c13-9-3-1-2-8(6-9)4-5-10(14)12-7-11(15)16/h1-3,6,13H,4-5,7H2,(H,12,14)(H,15,16) |
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Synonyms | Value | Source |
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2-{[1-hydroxy-3-(3-hydroxyphenyl)propylidene]amino}acetate | Generator, HMDB |
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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-{[1-hydroxy-3-(3-hydroxyphenyl)propylidene]amino}acetic acid |
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Traditional Name | {[1-hydroxy-3-(3-hydroxyphenyl)propylidene]amino}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN=C(O)CCC1=CC(O)=CC=C1 |
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InChI Identifier | InChI=1S/C11H13NO4/c13-9-3-1-2-8(6-9)4-5-10(14)12-7-11(15)16/h1-3,6,13H,4-5,7H2,(H,12,14)(H,15,16) |
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InChI Key | YQGZBUOAOAGIIA-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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
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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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5-hydroxyphenylpropionylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O)=C1 | 2298.0 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,1TMS,isomer #2 | C[Si](C)(C)OC(CCC1=CC=CC(O)=C1)=NCC(=O)O | 2255.7 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC(CCC(O)=NCC(=O)O)=C1 | 2276.8 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O)=C1)O[Si](C)(C)C | 2264.4 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O[Si](C)(C)C)=C1 | 2240.9 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TMS,isomer #3 | C[Si](C)(C)OC(CCC1=CC=CC(O[Si](C)(C)C)=C1)=NCC(=O)O | 2244.4 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2261.1 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O)=C1 | 2511.0 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC(O)=C1)=NCC(=O)O | 2496.7 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC(CCC(O)=NCC(=O)O)=C1 | 2487.1 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O)=C1)O[Si](C)(C)C(C)(C)C | 2694.7 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2711.8 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)=NCC(=O)O | 2715.4 | Semi standard non polar | 33892256 | 5-hydroxyphenylpropionylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 2843.0 | 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 - 5-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kft-3900000000-c9ec19cae6c037efa955 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-00fr-7926700000-56002d36fe982e64e807 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-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 - 5-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-0290000000-8a5a937ee174a18c025c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-00di-4890000000-0247caceca083c770124 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-00dl-9300000000-6ba7818d53ea5d81096c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-00di-9150000000-1f9f5353777f210a7133 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-7b501e02a586e0a84a09 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-0adi-9000000000-7e7d3ac7baf12932c375 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-00di-0930000000-0d16e92e5b85a012d918 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-0a4i-1900000000-01a400f999212ca3b753 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-056u-8900000000-15d4d3ab3239d5208bd5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-1960000000-79034512dcfe01eba8e2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-00di-2900000000-8cd23af03446c6b11439 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-014i-8900000000-7daa6f009acfe1d14d2f | 2021-09-24 | Wishart Lab | View Spectrum |
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