Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:18 UTC |
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Update date | 2018-05-28 22:12:10 UTC |
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Primary ID | FDB002275 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Na-L-Aspartyl-L-phenylalanine |
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Description | Na-L-Aspartyl-L-phenylalanine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Na-L-Aspartyl-L-phenylalanine is a very strong basic compound (based on its pKa). |
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CAS Number | 13433-09-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Asp-phe | HMDB | Aspartate phenylalanine dipeptide | HMDB | Aspartate-phenylalanine dipeptide | HMDB | Aspartylphenylalanine | HMDB | D-F Dipeptide | HMDB | DF Dipeptide | HMDB | L-Aspartyl-L-phenylalanine | HMDB | 3-amino-N-(a-Carboxyphenethyl)-succinamic acid stereoisomer | HMDB | 3-amino-N-(Carboxyphenethyl)-succinamic acid stereoisomer | HMDB | a-Aspartylphenylalanine | biospider | a-L-Aspartyl-L-phenylalanine | biospider | alpha-Aspartylphenylalanine | biospider | alpha-L-aspartyl-L-phenylalanine | biospider | Aspartame acid | biospider | Aspartyl-phenylalanine | biospider | Demethylaspartame | biospider | DF | ChEBI | L-a-Asp-L-phe | Generator | L-a-Aspartyl-L-phenylalanine | biospider | L-alpha-Asp-L-phe | ChEBI | L-alpha-Aspartyl-L-phenylalanine | biospider | L-Asp-L-phe | ChEBI | L-α-asp-L-phe | Generator | N-L-a-Aspartyl-L-phenylalanine | biospider | N-L-alpha-Aspartyl-3-phenyl-L-alanine | biospider | N-L-alpha-Aspartyl-L-phenylalanine | biospider | N-L-Aspartyl-L-phenylalanine | biospider | α-aspartylphenylalanine | Generator |
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Predicted Properties | |
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Chemical Formula | C13H16N2O5 |
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IUPAC name | 3-amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid |
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InChI Identifier | InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) |
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InChI Key | YZQCXOFQZKCETR-UHFFFAOYSA-N |
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Isomeric SMILES | NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O |
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Average Molecular Weight | 280.2765 |
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Monoisotopic Molecular Weight | 280.105921632 |
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Classification |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Phenylalanine or derivatives
- Aspartic acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty amide
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Primary aliphatic amine
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen 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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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 55.71%; H 5.75%; N 9.99%; O 28.54% | DFC |
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Melting Point | Mp 232-235° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D +16 (c, 1 in DMF) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Na-L-Aspartyl-L-phenylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9210000000-99b1c60ce2664aa530b1 | Spectrum | Predicted GC-MS | Na-L-Aspartyl-L-phenylalanine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01vo-8901000000-131f9dba69d46b4f6129 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-2190000000-ada65fa05610fc51f76e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-9540000000-9ed983dde86880aa4527 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-b3417045792cf6898dc6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ti-0190000000-f75d1eee083251e5adf3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2790000000-c95ba2116f0b468c3d39 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03kc-8900000000-14070390cd9111dd4545 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 84028 |
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ChEMBL ID | CHEMBL170376 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 93078 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00706 |
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CRC / DFC (Dictionary of Food Compounds) ID | CJG60-A:CJG61-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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