Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:27:42 UTC |
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Update Date | 2022-03-07 02:56:04 UTC |
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HMDB ID | HMDB0039102 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Carboxyacetyl-D-phenylalanine |
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Description | N-Carboxyacetyl-D-phenylalanine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Carboxyacetyl-D-phenylalanine has been detected, but not quantified in, pulses. This could make N-carboxyacetyl-D-phenylalanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Carboxyacetyl-D-phenylalanine. |
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Structure | OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) |
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Synonyms | Value | Source |
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N-Malonyl-D-phenylalanine | HMDB | 2-[(2-Carboxy-1-hydroxyethylidene)amino]-3-phenylpropanoate | Generator |
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Chemical Formula | C12H13NO5 |
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Average Molecular Weight | 251.2353 |
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Monoisotopic Molecular Weight | 251.079372531 |
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IUPAC Name | 2-(2-carboxyacetamido)-3-phenylpropanoic acid |
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Traditional Name | 2-(2-carboxyacetamido)-3-phenylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) |
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InChI Key | IHAMOIOWKITHQZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 | Phenylalanine and derivatives |
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Alternative Parents | |
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Substituents | - Phenylalanine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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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 | | Show more...
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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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N-Carboxyacetyl-D-phenylalanine,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(=O)O | 2157.0 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,1TMS,isomer #2 | C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(=O)O | 2127.8 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=CC=CC=C1)C(=O)O | 2159.6 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C | 2171.9 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C | 2170.4 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(=O)O)[Si](C)(C)C | 2160.2 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2168.1 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 2224.4 | Standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(=O)O | 2398.8 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)CC(=O)O | 2357.5 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C(CC1=CC=CC=C1)C(=O)O | 2397.9 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2644.8 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 2655.0 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C | 2641.1 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2853.5 | Semi standard non polar | 33892256 | N-Carboxyacetyl-D-phenylalanine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2817.2 | Standard non polar | 33892256 |
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Spectra |
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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 - N-Carboxyacetyl-D-phenylalanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9420000000-af53976345e3195393c2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Carboxyacetyl-D-phenylalanine GC-MS (2 TMS) - 70eV, Positive | splash10-00fu-9132000000-6c27c068628f6d7aea33 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Carboxyacetyl-D-phenylalanine 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 - N-Carboxyacetyl-D-phenylalanine 10V, Positive-QTOF | splash10-0j59-2790000000-5f8a870aa0d130035078 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 20V, Positive-QTOF | splash10-02tc-3920000000-f715c1bb668dd56154d2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 40V, Positive-QTOF | splash10-0006-9200000000-210dd1ff7f22334507eb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 10V, Negative-QTOF | splash10-0zfr-2390000000-7eb09e89046baf62fc75 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 20V, Negative-QTOF | splash10-0bt9-4950000000-a58aff01c98d00c82bd8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 40V, Negative-QTOF | splash10-0aou-9400000000-7838fd7b9a8f48bad038 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 10V, Negative-QTOF | splash10-03di-1910000000-7db4361124869d109432 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 20V, Negative-QTOF | splash10-0007-7900000000-d5f2490dfd37f56957ef | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 40V, Negative-QTOF | splash10-0006-9400000000-78375bf0f570126802d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 10V, Positive-QTOF | splash10-00xr-0920000000-26a158221670644f1f54 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 20V, Positive-QTOF | splash10-00di-0900000000-05f6ea01ce0553a59a32 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Carboxyacetyl-D-phenylalanine 40V, Positive-QTOF | splash10-00di-5900000000-5709da933cdeb32d533e | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB018608 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 13634418 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 21257164 |
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PDB ID | Not Available |
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ChEBI ID | 168088 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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