| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-06 12:24:36 UTC |
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| Update date | 2020-04-06 23:43:23 UTC |
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| Primary ID | FDB112124 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Valylasparagine |
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| Description | Valylasparagine, also known as V-N or L-val-L-asn, 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. Valylasparagine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make valylasparagine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Valylasparagine. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H17N3O4 |
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| IUPAC name | (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid |
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| InChI Identifier | InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1 |
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| InChI Key | WITCOKQIPFWQQD-FSPLSTOPSA-N |
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| Isomeric SMILES | CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O |
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| Average Molecular Weight | 231.252 |
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| Monoisotopic Molecular Weight | 231.121906039 |
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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
- Asparagine or derivatives
- Valine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-l-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Branched fatty acid
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Fatty acid
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid salt
- Amino acid
- Primary carboxylic acid amide
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic salt
- Hydrocarbon derivative
- Amine
- Primary aliphatic amine
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organopnictogen compound
- Organic zwitterion
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | Valylasparagine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-001i-0290000000-27d9e3226a26dee5db6a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-176eca0919851955e132 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9000000000-468f95b7628409e985ac | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-0790000000-6be8320b3c0dadc2bb31 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ei-5900000000-87f4e55b771cdf192193 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-0102e31a7c3c33b20eb0 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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| 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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