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 | HMDB0094727 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-hydroxyphenylpropionylglycine |
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Description | 6-Hydroxyphenylpropionylglycine is classified as a member of the 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. 6-Hydroxyphenylpropionylglycine is considered to be practically insoluble (in water) and acidic. |
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Structure | OC(=O)CN=C(O)CCC1=CC=CC=C1O InChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(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-{[1-hydroxy-3-(2-hydroxyphenyl)propylidene]amino}acetic acid |
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Traditional Name | {[1-hydroxy-3-(2-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=CC=C1O |
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InChI Identifier | InChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)5-6-10(14)12-7-11(15)16/h1-4,13H,5-7H2,(H,12,14)(H,15,16) |
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InChI Key | JORMSVKIHQJDHC-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
- Fatty amide
- Benzenoid
- Fatty acyl
- Secondary carboxylic acid amide
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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6-hydroxyphenylpropionylglycine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O | 2187.8 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,1TMS,isomer #2 | C[Si](C)(C)OC(CCC1=CC=CC=C1O)=NCC(=O)O | 2161.8 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC=C1CCC(O)=NCC(=O)O | 2179.3 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O)O[Si](C)(C)C | 2126.9 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O[Si](C)(C)C | 2177.9 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TMS,isomer #3 | C[Si](C)(C)OC(CCC1=CC=CC=C1O[Si](C)(C)C)=NCC(=O)O | 2175.0 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O[Si](C)(C)C)O[Si](C)(C)C | 2194.6 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O | 2419.3 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1O)=NCC(=O)O | 2396.5 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC=C1CCC(O)=NCC(=O)O | 2416.9 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O)O[Si](C)(C)C(C)(C)C | 2577.1 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 2634.7 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)=NCC(=O)O | 2643.8 | Semi standard non polar | 33892256 | 6-hydroxyphenylpropionylglycine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2781.7 | 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 - 6-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pi1-2900000000-f038750bdb7786557a3e | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive | splash10-00fr-7937800000-b352a244eb2b879e8c74 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-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 - 6-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-0290000000-8a5a937ee174a18c025c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-00di-4890000000-55099439a6afabc3b48f | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-00dl-9200000000-35fa6ab46559aebebf4d | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-00di-9150000000-e8003887a6a3f95f9809 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-00fr-9100000000-bb094bf83aac80327952 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-05i0-9000000000-6c59fce7e6347e6d66bc | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Positive-QTOF | splash10-05fr-1960000000-6e4f90b19d24b0844f38 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Positive-QTOF | splash10-05fr-3900000000-24a24ddef0ceba3460b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Positive-QTOF | splash10-0603-9700000000-6768286cb9350b14a7c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 10V, Negative-QTOF | splash10-00di-7970000000-17b5c96a76ec2d6349d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 20V, Negative-QTOF | splash10-0ab9-4900000000-196ff2f48f0d27aa2244 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-hydroxyphenylpropionylglycine 40V, Negative-QTOF | splash10-014i-9800000000-a88133fb0def3459432f | 2021-09-22 | Wishart Lab | View Spectrum |
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