| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 19:37:25 UTC |
|---|
| Update date | 2019-11-26 03:21:50 UTC |
|---|
| Primary ID | FDB030615 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 7,8-diaminopelargonate |
|---|
| Description | 7,8-diaminononanoate, also known as 7,8-dap or 7,8-diaminopelargonic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, 7,8-diaminononanoate is considered to be a fatty acid lipid molecule. 7,8-diaminononanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 7,8-diaminononanoate can be found in a number of food items such as devilfish, walnut, rapini, and swamp cabbage, which makes 7,8-diaminononanoate a potential biomarker for the consumption of these food products. 7,8-diaminononanoate exists in E.coli (prokaryote) and yeast (eukaryote). |
|---|
| CAS Number | 21738-21-6 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C9H20N2O2 |
|---|
| IUPAC name | 7,8-diaminononanoic acid |
|---|
| InChI Identifier | InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13) |
|---|
| InChI Key | KCEGBPIYGIWCDH-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC(N)C(N)CCCCCC(O)=O |
|---|
| Average Molecular Weight | 188.2673 |
|---|
| Monoisotopic Molecular Weight | 188.152477894 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Medium-chain fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Medium-chain fatty acid
- Amino fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organooxygen compound
- Organonitrogen compound
- Primary amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 7,8-diaminopelargonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9200000000-fd0faf23da0cbcd41210 | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0900000000-39e0da306191504f1d68 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fmi-0900000000-a82a50cebd045c97de7a | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01t9-9800000000-c5d5b7d14b667632e6d9 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-b1acc9015cbd51ded6a6 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ku-1900000000-d93aaa190ec6fc69ae55 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9600000000-c2b5f7eab5c98e05698b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-0900000000-4b3f8bf19bc57391e0df | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0nba-8900000000-1f5731eeab1952ed8e86 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5d-9200000000-b93fffc3d8ed727c4abc | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-d21a66b2d0094d0082ca | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-1900000000-074fb3990cbfd1d68a3a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-e973f7f13c9147ebb191 | 2021-10-21 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| 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 | |
|---|
