Theanine
precursor
Showing entry for Theanine
Identification
- PhytoHub ID
- PHUB002334
- Name
- Theanine
- Systematic Name
- (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
- Synonyms
- (+)-Theanine
- L-Theanine
- N-Ethyl-L-glutamine
- N-gamma-Ethyl-L-glutamine
- Suntheanine
- CAS Number
- 3081-61-6
- Average Mass
- 174.2
- Monoisotopic Mass
- 174.100442319
- Chemical Formula
- C7H14N2O3
- IUPAC Name
- (2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid
- InChI Key
- DATAGRPVKZEWHA-YFKPBYRVSA-N
- 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)/t5-/m0/s1
- SMILES
[H][C@](N)(CCC(O)=NCC)C(O)=O
- Structure
Structure for Theanine
Calculated Properties
- Solubility (ALOGPS)
- 4.25e+00 g/l
- LogS (ALOGPS)
- -1.61
- LogP (ALOGPS)
- -2.52
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 95.91000000000001
- Refractivity
- 43.2769
- Polarizability
- 18.115907694654155
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.53669340703791
- pKa (strongest acidic)
- 2.1544537640213153
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 439378
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amino acids
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Amino acid metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Glutamine and derivatives
- Alternative Parent Names
- ["Amino acids", "Carbonyl compounds", "Carboxylic acids", "Fatty acids and conjugates", "Hydrocarbon derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "N-acyl amines", "Organic oxides", "Organopnictogen compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- ["N(5)-alkyl-L-glutamine"]
- Substituent Names
- ["Aliphatic acyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Fatty acid", "Fatty acyl", "Fatty amide", "Glutamine or derivatives", "Hydrocarbon derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "N-acyl-amine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Secondary carboxylic acid amide"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show | |
| Green bean | Vegetables, Other vegetables | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available