Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 18:55:28 UTC |
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Updated at | 2020-11-18 16:39:07 UTC |
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CannabisDB ID | CDB004967 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | Selenomethionine |
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Description | Selenomethionine, also known as sethotope, 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. Selenomethionine is a very strong basic compound (based on its pKa). selenomethionine can be converted into se-adenosylselenomethionine and phosphoric acid through its interaction with the enzyme S-adenosylmethionine synthase. In humans, selenomethionine is involved in selenoamino acid metabolism. The L-enantiomer of selenomethionine. Selenomethionine is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | |
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Synonyms | Value | Source |
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Selenomethionine, (+,-)-isomer | HMDB | Selenomethionine se 75 | HMDB | Radioselenomethionine | HMDB | Selenomethionine, (S)-isomer | HMDB | Sethotope | HMDB | Se 75, selenomethionine | HMDB | Selenomethionine hydrochloride, (S)-isomer | HMDB | (2S)-2-Amino-4-(methylseleno)butanoic acid | HMDB | (2S)-2-Azaniumyl-4-methylselanylbutanoate | HMDB | L-Selenomethionine | HMDB | Seleno-L-methionine | HMDB | 2-Amino-4-(methylseleno)butanoic acid | HMDB | 2-Amino-4-(methylseleno)butyric acid | HMDB | 2-Amino-4-(methylselenyl)butyric acid | HMDB | Selenium methionine | HMDB | Selenomethionine | MeSH |
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Chemical Formula | C5H11NO2Se |
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Average Molecular Weight | 196.11 |
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Monoisotopic Molecular Weight | 196.9955 |
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IUPAC Name | (2S)-2-amino-4-(methylselanyl)butanoic acid |
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Traditional Name | L-selenomethionine |
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CAS Registry Number | 3211-76-5 |
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SMILES | C[Se]CC[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 |
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InChI Key | RJFAYQIBOAGBLC-BYPYZUCNSA-N |
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Chemical Taxonomy |
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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. |
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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 | L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - L-alpha-amino acid
- Fatty acid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Selenoether
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organoselenium compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Carbonyl group
- 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 | Route of exposure: Source: Biological location: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 275 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | Not Available | Not Available |
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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Selenomethionine, 1 TMS, GC-MS Spectrum | splash10-0pc0-2910000000-c7140386a1899064bb79 | Spectrum | GC-MS | Selenomethionine, 2 TMS, GC-MS Spectrum | splash10-00b9-0950000000-05c9f3aa6ccd78087856 | Spectrum | Predicted GC-MS | Selenomethionine, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0f89-0900000000-4949659ad5c41236a070 | 2020-03-10 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0a4i-9500000000-dbac3b4e6e034ebd3855 | 2020-03-10 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a4i-9200000000-d58c983bc06091b8dd74 | 2020-03-10 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0kai-2900000000-86628c3188ed75c0a1e6 | 2020-03-10 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0006-9000000000-177c9b324903fd3e8d24 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0kai-2900000000-c78bec4d8caa8d16c051 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9700000000-20cf34caac47550586a1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9500000000-76fe5651b983cac7009a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0kai-2900000000-4a553db248ff377f5b2d | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9600000000-8cd75528c9e54bd6d31a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-94daf4b2f125f3a08fc7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0kai-2900000000-821aeeb1835bf094beb8 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6t-1900000000-4c7499267ca09c35d1fc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-1900000000-c8febb206f8338bc0103 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-8900000000-ed5cee25f7460f6dee63 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-7900000000-d4ba86036408b6707652 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6w-5900000000-98925ed00d83d0cb75d2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9200000000-a9e17e100c4c54504073 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uea-0900000000-f1f33c2d1c43e09835ec | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5900000000-c0032d5daf3b2b7fe72a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5900000000-92d483635221139105e7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-f9689d19a8a4fb34dc2c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-f9689d19a8a4fb34dc2c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-f9689d19a8a4fb34dc2c | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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Pathways |
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Pathways | Name | SMPDB/Pathwhiz | KEGG | Selenoamino Acid Metabolism | | |
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Protein Targets |
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Enzymes | |
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Transporters | Not Available |
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Metal Bindings | |
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Receptors | Not Available |
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Transcriptional Factors | |
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Concentrations Data |
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| Not Available |
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External Links |
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HMDB ID | HMDB0003966 |
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DrugBank ID | DB11142 |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB012156 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C05335 |
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BioCyc ID | SELENOMETHIONINE |
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BiGG ID | Not Available |
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Wikipedia Link | Selenomethionine |
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METLIN ID | Not Available |
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PubChem Compound | 105024 |
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PDB ID | Not Available |
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ChEBI ID | 30021 |
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References |
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General References | Not Available |
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