ContaminantDB: 5-L-Glutamyl-taurine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:57:30 UTC

Update Date

2016-11-09 01:21:21 UTC

Accession Number

CHEM035650

Identification

Common Name

5-L-Glutamyl-taurine

Class

Small Molecule

Description

5-L-Glutamyl-taurine, also known as 5-l-glutamyl-taurine or 5-l-glutamyl-taurine, 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. 5-L-Glutamyl-taurine is possibly soluble (in water) and a very strong basic compound (based on its pKa). 5-L-Glutamyl-taurine exists in all living organisms, ranging from bacteria to humans. 5-L-Glutamyl-taurine can be biosynthesized from taurine; which is catalyzed by the enzyme Gamma-glutamyltransferase 6. In cattle, 5-L-glutamyl-taurine is involved in the metabolic pathway called the taurine and hypotaurine metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5-Glutamyl-taurine	ChEBI
gamma-Glutamyltaurine	ChEBI
gamma-GT	ChEBI
gamma-L-Glutamyltaurine	ChEBI
Glutaurina	ChEBI
Glutaurinum	ChEBI
Litoralon	ChEBI
Glutaurine	Kegg
g-Glutamyltaurine	Generator
Γ-glutamyltaurine	Generator
g-GT	Generator
Γ-GT	Generator
g-L-Glutamyltaurine	Generator
Γ-L-glutamyltaurine	Generator
alpha-Glutamyl taurine	HMDB
gamma-L-Glutamyl-taurine	HMDB
Glautaurine	HMDB
Glutaurin	HMDB
Glutaurin, (D)-isomer	HMDB
alpha-Glutamyltaurine	HMDB

Chemical Formula

C₇H₁₄N₂O₆S

Average Molecular Mass

254.261 g/mol

Monoisotopic Mass

254.057 g/mol

CAS Registry Number

56488-60-9

IUPAC Name

(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

Traditional Name

(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

SMILES

N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

InChI Key

WGXUDTHMEITUBO-YFKPBYRVSA-N

Chemical Taxonomy

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.

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

Substituents

Glutamine or derivatives
Alpha-amino acid
L-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary amine
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:27694 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.99 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.69 m³·mol⁻¹	ChemAxon
Polarizability	23.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9620000000-a538eb9e6c595cef5a4c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-9551000000-f0e6775174afe08371f3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1690000000-5a8d4b6641b218cf8506	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-2920000000-360e2479ab5fa4d3ed08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-bf155960a2593c2884d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2290000000-148d482f4c7749eb7d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ff9-7970000000-1c9d1a98595ca5fdde6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-008c-9200000000-e084fb39cebaaa6d3226	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-055r-0690000000-5751afe071b994d33ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9700000000-bd8c4ab66c89ab08c075	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9300000000-d9853bca074f4454ba2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-fb89fab28b92fcc47cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fki-4690000000-644bf95f8c720f6682bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9500000000-457385fb84f7a5c60d8c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum