ContaminantDB: gamma-Glutamylglutamic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:38:41 UTC

Update Date

2026-04-03 00:29:53 UTC

Accession Number

CHEM040449

Identification

Common Name

gamma-Glutamylglutamic acid

Class

Small Molecule

Description

A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-L-Glutamyl)-L-glutamate	ChEBI
gamma-Glutamylglutamate	ChEBI
gamma-L-Glu-L-glu	ChEBI
(5-L-Glutamyl)-L-glutamic acid	Generator
g-Glutamylglutamate	Generator
g-Glutamylglutamic acid	Generator
Γ-glutamylglutamate	Generator
Γ-glutamylglutamic acid	Generator
g-L-Glu-L-glu	Generator
Γ-L-glu-L-glu	Generator
γ-Glu-Glu	HMDB, Generator
γ-L-Glutamyl-L-glutamic acid	HMDB
γ-L-Glutamyl-L-glutamate	HMDB
L-γ-Glutamyl-L-glutamic acid	HMDB
L-γ-Glutamyl-L-glutamate	HMDB
N-γ-Glutamylglutamic acid	HMDB
N-γ-Glutamylglutamate	HMDB
N-L-γ-Glutamylglutamic acid	HMDB
N-L-γ-Glutamylglutamate	HMDB
N-L-γ-Glutamyl-L-glutamic acid	HMDB
N-L-γ-Glutamyl-L-glutamate	HMDB
gamma-Glu-Glu	HMDB
gamma-L-Glutamyl-L-glutamic acid	HMDB
gamma-L-Glutamyl-L-glutamate	HMDB, MeSH
L-gamma-Glutamyl-L-glutamic acid	HMDB
L-gamma-Glutamyl-L-glutamate	HMDB
N-gamma-Glutamylglutamic acid	HMDB
N-gamma-Glutamylglutamate	HMDB
N-L-gamma-Glutamylglutamic acid	HMDB
N-L-gamma-Glutamylglutamate	HMDB
N-L-gamma-Glutamyl-L-glutamic acid	HMDB
N-L-gamma-Glutamyl-L-glutamate	HMDB
gamma-Glutamylglutamic acid	HMDB, Generator
N-gamma-L-Glutamyl-L-glutamic acid	HMDB
N-γ-L-Glutamyl-L-glutamic acid	HMDB
N-γ-L-Glutamyl-L-glutamate	HMDB
N-gamma-L-Glutamyl-L-glutamate	HMDB
g-Glu-Glu	Generator, HMDB

Chemical Formula

C₁₀H₁₆N₂O₇

Average Molecular Mass

276.243 g/mol

Monoisotopic Mass

276.096 g/mol

CAS Registry Number

1116-22-9

IUPAC Name

(2S)-2-[(4S)-4-amino-4-carboxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(4S)-4-amino-4-carboxybutanamido]pentanedioic acid

SMILES

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

InChI Identifier

InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1

InChI Key

OWQDWQKWSLFFFR-WDSKDSINSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
L-alpha-amino acid
Tricarboxylic acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Primary amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73705 )

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	7.75 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.38 m³·mol⁻¹	ChemAxon
Polarizability	25.7 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	splash10-001i-8980000000-c8c0b54fc15030f5841c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00fr-9312500000-c72536369df669353d9d	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	splash10-0bu0-0290000000-592fb5f429b41997ab76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qi-1970000000-59bdd45c864061db9cc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-8900000000-cb73f5bd87a0c84079a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0090000000-f4414191d2e0ea5be2cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06wa-0790000000-7c95724920f7099837c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0umm-7900000000-fe5d6785afd470fc15bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0390000000-08973a14263b8e83faf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f9t-0930000000-c59c51838d5d081582c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udm-6900000000-ba02e8ecf2007c67a4f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-1930000000-ee6ad392744bfd67a809	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9400000000-217d087b871c25c7923a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9200000000-3bc2da25a838b394fa08	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum