Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 19:11:13 UTC |
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Updated at | 2020-11-18 16:39:24 UTC |
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CannabisDB ID | CDB005119 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | L-Allothreonine |
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Description | L-Allothreonine 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. L-Allothreonine is a very strong basic compound (based on its pKa). L-Allothreonine exists in all living species, ranging from bacteria to humans. The L-enantiomer of allothreonine. L-Allothreonine 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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(2S,3S)-2-Amino-3-hydroxybutanoic acid | ChEBI | Allo-L-threonine | ChEBI | ALLO-threonine | ChEBI | L-Allo-threonine | ChEBI | (2S,3S)-2-Amino-3-hydroxybutanoate | Generator | D-Allothreonine | HMDB |
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Chemical Formula | C4H9NO3 |
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Average Molecular Weight | 119.12 |
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Monoisotopic Molecular Weight | 119.0582 |
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IUPAC Name | (2S,3S)-2-amino-3-hydroxybutanoic acid |
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Traditional Name | L-allothreonine |
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CAS Registry Number | 24830-94-2 |
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SMILES | C[C@H](O)[C@H](N)C(O)=O |
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InChI Identifier | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 |
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InChI Key | AYFVYJQAPQTCCC-HRFVKAFMSA-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
- Beta-hydroxy acid
- Short-chain hydroxy acid
- Hydroxy acid
- Fatty acid
- Amino acid
- Secondary alcohol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Amine
- 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: 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 | 256 °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 | L-Allothreonine, 3 TMS, GC-MS Spectrum | splash10-00xr-8940000000-61137c228f750ff5411e | Spectrum | GC-MS | L-Allothreonine, non-derivatized, GC-MS Spectrum | splash10-00xr-8940000000-61137c228f750ff5411e | Spectrum | GC-MS | L-Allothreonine, non-derivatized, GC-MS Spectrum | splash10-0gb9-0920000000-edebe0b2d1f6b0331fd8 | Spectrum | GC-MS | L-Allothreonine, non-derivatized, GC-MS Spectrum | splash10-0159-0900000000-6a1aac793b872dd50191 | Spectrum | Predicted GC-MS | L-Allothreonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9000000000-a05d200d324c3242c239 | Spectrum | Predicted GC-MS | L-Allothreonine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-7910000000-e87d0898bf497885fb9f | Spectrum | Predicted GC-MS | L-Allothreonine, 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 - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-014i-1900000000-363df736fd62d53cc4db | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-00di-9100000000-7f4010640f9aaa91fc32 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-00di-9000000000-b74fb2510f41c62a6d3e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-00di-9000000000-e4e5e42d8f9c5a7e2499 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-00xr-9500000000-dd28c7e04ef0ceb1e7bb | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-00xr-9500000000-b69e5e49d69cc04d88f7 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-1900000000-363df736fd62d53cc4db | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9100000000-7f4010640f9aaa91fc32 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-b74fb2510f41c62a6d3e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-9000000000-e4e5e42d8f9c5a7e2499 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-00xr-9500000000-dd28c7e04ef0ceb1e7bb | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-00xr-9500000000-b69e5e49d69cc04d88f7 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-f90354c70aacf629ceb9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-eb5aa294f07b2201f3d7 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9100000000-5e9e4b3ea563c4482631 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-00di-3900000000-3af5982aae7c0d1d4c1d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-00di-9100000000-96f9fd8a735417bb1ac5 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0ab9-9000000000-eaa990f46fd8a493c097 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0a4i-9000000000-105c4ce290165725b91e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0a4i-9000000000-b63cc65df0fddbb42eb6 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , Positive | splash10-00di-0900000000-cc2f28c096c87aa9d274 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-00di-9400000000-c73aeffbd76d76ccd312 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0fk9-9700000000-af60cc91d30ce48f55f0 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-3900000000-d9908410672ae3d39c18 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9100000000-96f9fd8a735417bb1ac5 | 2017-09-14 | 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 | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H 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 | Not Available |
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Protein Targets |
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Enzymes | Not Available |
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Transporters | Not Available |
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Metal Bindings | Not Available |
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Receptors | Not Available |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | HMDB0004041 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB023287 |
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KNApSAcK ID | C00054661 |
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Chemspider ID | 89699 |
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KEGG Compound ID | C05519 |
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BioCyc ID | L-ALLO-THREONINE |
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BiGG ID | Not Available |
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Wikipedia Link | Threonine |
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METLIN ID | 7007 |
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PubChem Compound | 99289 |
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PDB ID | Not Available |
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ChEBI ID | 28718 |
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References |
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General References | Not Available |
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