Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:44:50 UTC |
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Update date | 2015-07-21 06:59:32 UTC |
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Primary ID | FDB028778 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (3S)-3,6-Diaminohexanoate |
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Description | (3S)-3,6-Diaminohexanoate, also known as L-beta-lysine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom (3S)-3,6-Diaminohexanoate exists in all living organisms, ranging from bacteria to humans (3S)-3,6-Diaminohexanoate 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 (3S)-3,6-diaminohexanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3S)-3,6-Diaminohexanoate. |
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CAS Number | 4299-56-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H14N2O2 |
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IUPAC name | (3S)-3,6-diaminohexanoic acid |
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InChI Identifier | InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 |
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InChI Key | QKEWQOJCHPFEAF-YFKPBYRVSA-N |
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Isomeric SMILES | NCCC[C@H](N)CC(O)=O |
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Average Molecular Weight | 146.1876 |
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Monoisotopic Molecular Weight | 146.105527702 |
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Classification |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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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 | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Medium-chain fatty acid
- Amino fatty acid
- Fatty acid
- Fatty acyl
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Primary aliphatic amine
- Carbonyl group
- Organic oxygen compound
- 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 | |
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Ontology |
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Disposition | Source: |
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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 | (3S)-3,6-Diaminohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0019-9000000000-c2fa569eebb47272eac2 | Spectrum | Predicted GC-MS | (3S)-3,6-Diaminohexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9300000000-91919efaa4ef296a7f91 | Spectrum | Predicted GC-MS | (3S)-3,6-Diaminohexanoate, 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 | splash10-01u1-0900000000-31a9427608c2c6cf8b04 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03l9-9800000000-d4feb79f2b543205da99 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06rx-9100000000-1158f9496e25542a5872 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-1f6f09131fc1c91f4093 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ufs-1900000000-78587fc95e1f63ca29c2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-9200000000-54c2d56a2e87e0c4136e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-bf252d7082ff28c20a00 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-2900000000-956c016091d949aac757 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-32e93f858956979e9b60 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-5900000000-d9f2e0d99f1cd7df0f8e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0089-9400000000-b3d11116f87261e17fbd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-edacf9231875232c41b4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 388530 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01142 |
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Pubchem Compound ID | 439417 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15613 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12114 |
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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 | KBE |
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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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