Theanine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Theanine
Accession Number
DB12444
Type
Small Molecule
Groups
Investigational
Description

Theanine is under investigation in clinical trial NCT00291070 (Effects of L-Theanine in Boys With ADHD).

Structure
Thumb
Synonyms
  • L-theanine
  • N-ethyl-l-glutamine
External IDs
NSC-21308
Categories
UNII
8021PR16QO
CAS number
3081-61-6
Weight
Average: 174.1977
Monoisotopic: 174.100442324
Chemical Formula
C7H14N2O3
InChI Key
DATAGRPVKZEWHA-YFKPBYRVSA-N
InChI
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
IUPAC Name
(2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid
SMILES
[H][C@](N)(CCC(O)=NCC)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0034365
KEGG Compound
C01047
PubChem Compound
439378
PubChem Substance
347828685
ChemSpider
388498
ChEBI
58128
ChEMBL
CHEMBL3039113
HET
85G
Wikipedia
Theanine
PDB Entries
5u66

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAttention Deficit Disorder With Hyperactivity (ADHD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.25 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.28 m3·mol-1ChemAxon
Polarizability18.12 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-05ai-1910000000-036caaf79935b62dafb8
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0ik9-2920000000-b4175a19d175fc2dfaab
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0900000000-5d75f1c18d21692a3a7a
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0a4i-1900000000-30f94d8454c885920222
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9300000000-533425b383afd6ea8b10
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0089-9000000000-cd51416fce1d90ca5a32
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001l-9000000000-d11379cff212e4305279
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a59-4900000000-233828d22b124785b538
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9100000000-c68d3e3853f38b6441eb
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9000000000-1d437318f6185e9abed1
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-053r-9000000000-f98a061445440bd8d92f

Taxonomy

Description
This compound belongs to the class of organic compounds known as glutamine and derivatives. These 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Glutamine and derivatives
Alternative Parents
L-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Glutamine or derivatives / Alpha-amino acid / L-alpha-amino acid / Fatty amide / N-acyl-amine / Fatty acid / Fatty acyl / Carboxamide group / Secondary carboxylic acid amide / Amino acid
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N(5)-alkyl-L-glutamine (CHEBI:17394)

Drug created on October 20, 2016 16:25 / Updated on November 02, 2018 07:25