| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-06 11:46:58 UTC |
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| Update date | 2020-04-06 23:43:22 UTC |
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| Primary ID | FDB111907 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Histidylalanine |
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| Description | Histidylalanine, also known as HA or L-his-L-ala, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Histidylalanine 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 histidylalanine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Histidylalanine. |
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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 | C9H14N4O3 |
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| IUPAC name | (2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]propanoic acid |
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| InChI Identifier | InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1 |
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| InChI Key | FRJIAZKQGSCKPQ-FSPLSTOPSA-N |
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| Isomeric SMILES | C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(O)=O |
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| Average Molecular Weight | 226.236 |
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| Monoisotopic Molecular Weight | 226.106590327 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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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 | Peptides |
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| Alternative Parents | |
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| Substituents | - Alpha peptide
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Imidazolyl carboxylic acid derivative
- Aralkylamine
- Azole
- Imidazole
- Heteroaromatic compound
- Amino acid or derivatives
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Primary amine
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | Histidylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Histidylalanine, 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 | splash10-03di-0910000000-9f3263bb800c5726a7b5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9800000000-29df51e2698564f2aec7 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ec-9400000000-93c127481db152e31d7e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-2290000000-585bfc978a4278e28cbb | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01py-9500000000-cb06a32f6f4a1ad803c0 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ce3b6a4eee0f0ce4757e | 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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