| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:20 UTC |
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| Update date | 2019-11-26 03:07:29 UTC |
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| Primary ID | FDB012738 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | L-Theanine |
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| Description | L-Theanine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Theanine is a very strong basic compound (based on its pKa). L-Theanine is found, on average, in the highest concentration within tea. L-Theanine has also been detected, but not quantified in, milk (cow) and mushrooms. This could make L-theanine a potential biomarker for the consumption of these foods. |
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| CAS Number | 3081-61-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C7H14N2O3 |
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| IUPAC name | 2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid |
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| InChI Identifier | InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) |
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| InChI Key | DATAGRPVKZEWHA-UHFFFAOYSA-N |
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| Isomeric SMILES | CCN=C(O)CCC(N)C(O)=O |
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| Average Molecular Weight | 174.1977 |
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| Monoisotopic Molecular Weight | 174.100442324 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Glutamine and derivatives |
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| Alternative Parents | |
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| Substituents | - Glutamine or derivatives
- Alpha-amino acid
- Fatty amide
- Fatty acyl
- Fatty acid
- N-acyl-amine
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Primary amine
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | L-Theanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fj3-9400000000-124aa329ad89ee5912a8 | Spectrum | | Predicted GC-MS | L-Theanine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kmr-9420000000-fd2f30cc6e3beb84fc83 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| MS/MS | LC-MS/MS Spectrum - , positive | splash10-056r-0900000000-52bb8fc4de984f6f2b4d | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-7900000000-700a74673280513b750a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9300000000-c05118c6382a21ee49c6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-5900d952e786b1c37b5c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1900000000-ba1082ef889273ac4dec | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05i3-4900000000-74c4e555cb1b6dd5de58 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-854bf36c0c647d7b14a4 | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 198778 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 228398 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB34365 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GZH85-Q:HKL04-V |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | THEANINE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00030691 |
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| HET ID | Not Available |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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