precursor metabolite

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
Similar Structures

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

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 Phytohub

Food Sources

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

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