| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2011-09-21 00:14:04 UTC |
|---|
| Update date | 2015-07-21 06:57:12 UTC |
|---|
| Primary ID | FDB022443 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | Iminoaspartic acid |
|---|
| Description | Iminoaspartic acid, also known as iminosuccinate or iminoaspartate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iminoaspartic acid exists in all living species, ranging from bacteria to plants to humans. Iminoaspartic acid 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 iminoaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Iminoaspartic acid. |
|---|
| CAS Number | 79067-61-1 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C4H5NO4 |
|---|
| IUPAC name | 2-iminobutanedioic acid |
|---|
| InChI Identifier | InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9) |
|---|
| InChI Key | NMUOATVLLQEYHI-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OC(=O)CC(=N)C(O)=O |
|---|
| Average Molecular Weight | 131.0868 |
|---|
| Monoisotopic Molecular Weight | 131.021857653 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Dicarboxylic acids and derivatives |
|---|
| Direct Parent | Dicarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acid
- Dicarboxylic acid or derivatives
- Ketimine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
|
| Disposition | Biological location: Source: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Iminoaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000l-9100000000-bf5c48c685bd4d8bc19c | Spectrum | | Predicted GC-MS | Iminoaspartic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9330000000-0a7a3a014d87506d9d5c | Spectrum | | Predicted GC-MS | Iminoaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Iminoaspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03y0-7900000000-1e7dec8cec535849b8dd | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00y0-9000000000-ee01d5b059cd84acc52a | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-f7639f26eeb1737eca80 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-4900000000-48f2522721d80612277b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q0-9600000000-13c57e1870999d070c90 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-9000000000-142f158a200b457f476f | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-022i-9200000000-e1da89bee87bd924e1ae | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0076-9000000000-70ef4189d44ac80a3dfc | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-200c8786c16249cb72fb | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-9300000000-f687c619ff4a390ee8bf | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9000000000-32d59cbcdf8623884b2e | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-3062f88f5ced7624b9bb | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 13628208 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | C05840 |
|---|
| Pubchem Compound ID | 796 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB01131 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
