Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:16 UTC |
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Update date | 2019-11-26 03:04:03 UTC |
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Primary ID | FDB010730 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N2-Oxalylarginine |
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Description | N2-Oxalylarginine belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N2-Oxalylarginine has been detected, but not quantified in, malus (crab apple) and pomes. This could make N2-oxalylarginine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N2-Oxalylarginine. |
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CAS Number | 90250-86-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H14N4O5 |
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IUPAC name | 5-carbamimidamido-2-(carboxyformamido)pentanoic acid |
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InChI Identifier | InChI=1S/C8H14N4O5/c9-8(10)11-3-1-2-4(6(14)15)12-5(13)7(16)17/h4H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H4,9,10,11) |
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InChI Key | INOVTBRJCBIPOS-UHFFFAOYSA-N |
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Isomeric SMILES | NC(=N)NCCCC(NC(=O)C(O)=O)C(O)=O |
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Average Molecular Weight | 246.2206 |
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Monoisotopic Molecular Weight | 246.096419578 |
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Classification |
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Description | Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine 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 | Arginine and derivatives |
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Alternative Parents | |
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Substituents | - Arginine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty acid
- Carboxamide group
- Guanidine
- Secondary carboxylic acid amide
- Carboxylic acid
- Carboximidamide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Imine
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | N2-Oxalylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9210000000-f214707dfae39b22be23 | Spectrum | Predicted GC-MS | N2-Oxalylarginine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9243000000-2be5fa98b984b6a80698 | Spectrum | Predicted GC-MS | N2-Oxalylarginine, 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 | splash10-0f6t-1290000000-ec8782151fd9138e6233 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ikc-5960000000-b327f024f8fae7f6b394 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9500000000-051e84ff6a5e8d52228c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udj-1390000000-73776368ab34d945f29f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-6950000000-a6601bc4b799db15fb65 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-e8043cd836e9968b2dd9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0190000000-05e90204f4f55ecc1091 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02vj-1930000000-bb05f1dbefbcb8f69a41 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-6900000000-212dc4142e563cadb0c7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0190000000-70ef27bc4f7d7aac9982 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-2960000000-e1c8e356d661553aef15 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-9df70f296f916c478b61 | 2021-09-25 | 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 | HMDB32763 |
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CRC / DFC (Dictionary of Food Compounds) ID | CHQ98-B:FOG40-K |
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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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