| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 18:43:18 UTC |
|---|
| Update date | 2020-09-17 15:40:36 UTC |
|---|
| Primary ID | FDB030156 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (S)-2-amino-6-oxohexanoate |
|---|
| Description | (S)-2-amino-6-oxohexanoate, also known as allysine or L-2-aminoadipate 6-semialdehyde, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom (S)-2-amino-6-oxohexanoate is a very strong basic compound (based on its pKa) (S)-2-amino-6-oxohexanoate exists in all living species, ranging from bacteria to humans. Outside of the human body, (S)-2-amino-6-oxohexanoate has been detected, but not quantified in, several different foods, such as winged beans, wasabis, common verbena, arrowhead, and oats. This could make (S)-2-amino-6-oxohexanoate a potential biomarker for the consumption of these foods. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C6H11NO3 |
|---|
| IUPAC name | (2S)-2-amino-6-oxohexanoic acid |
|---|
| InChI Identifier | InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 |
|---|
| InChI Key | GFXYTQPNNXGICT-YFKPBYRVSA-N |
|---|
| Isomeric SMILES | N[C@@H](CCCC=O)C(O)=O |
|---|
| Average Molecular Weight | 145.1564 |
|---|
| Monoisotopic Molecular Weight | 145.073893223 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | L-alpha-amino acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - L-alpha-amino acid
- Medium-chain fatty acid
- Amino fatty acid
- Fatty acyl
- Fatty acid
- Alpha-hydrogen aldehyde
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Aldehyde
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
|
| Disposition | Biological location: |
|---|
| Role | Industrial application: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | (S)-2-amino-6-oxohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9100000000-e7c5c166681ba0316b25 | Spectrum | | Predicted GC-MS | (S)-2-amino-6-oxohexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-7900000000-a87d074458b671b94f65 | Spectrum | | Predicted GC-MS | (S)-2-amino-6-oxohexanoate, 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 | splash10-0ufs-2900000000-cc3c3ade4cefc6b57880 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-9700000000-1f5f0f3378ed80283ec8 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9000000000-dd87ab890dceec9e01cb | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-5623b839bf292d641b92 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-4900000000-7473bdea5b2f626515f1 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-12c42805d877e4f712b6 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-6900000000-d34f08b905440e7d7964 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-684e25a1d77f85cbfa55 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9000000000-96069f1c2588457b97ce | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-0900000000-06ca102489283c43f7e6 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-054o-2900000000-46f0e454239e803a8554 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-3fc953bdebc8fddb25d1 | 2021-09-23 | 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 | |
|---|
