Showing Compound gamma-Glutamylglutamine (FDB028416)

Record Information

Version

1.0

Creation date

2011-09-21 01:39:28 UTC

Update date

2018-05-28 18:38:13 UTC

Primary ID

FDB028416

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

gamma-Glutamylglutamine

Description

N2-gamma-Glutamylglutamine, also known as gamma-L-glu-L-GLN, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N2-gamma-Glutamylglutamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N2-gamma-glutamylglutamine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N2-gamma-Glutamylglutamine.

CAS Number

10148-81-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
g-Glu-Gln	Generator, HMDB
g-Glutamyl glutamine	Generator, HMDB
g-Glutamylglutamine	Generator, HMDB
g-L-Glu-L-GLN	Generator
g-L-Glu-L-gln	Generator
gamma-Glu-Gln	HMDB, MeSH
gamma-Glutamylglutamine	HMDB
gamma-L-Glu-L-GLN	ChEBI
gamma-L-Glu-L-gln	ChEBI
gamma-L-Glutamyl-L-glutamine	HMDB

Showing 1 to 10 of 26 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.17 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.2 m³·mol⁻¹	ChemAxon
Polarizability	26.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H17N3O6

IUPAC name

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

InChI Identifier

InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1

InChI Key

JBFYFLXEJFQWMU-WDSKDSINSA-N

Isomeric SMILES

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

Average Molecular Weight

275.2585

Monoisotopic Molecular Weight

275.111735291

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-l-glutamine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
N-acyl-amine
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73707 )

Ontology

Physiological effect

Health effect:

Health condition:

Schizophrenia

Disposition

Source:

Endogenous

Biological location:

Biofluid and excreta:

Organ and components:

Prostate

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	gamma-Glutamylglutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9560000000-a956f772592da08ac91b	Spectrum
Predicted GC-MS	gamma-Glutamylglutamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9314100000-7288034a17d80463b7ca	Spectrum
Predicted GC-MS	gamma-Glutamylglutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0002-0900000000-aa0c06e268e954c25179	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-4910000000-600a5db0fe0b0ab51aa0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0900000000-f58241fb59526b57df2d	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-0290000000-53ebbfe26a1610c7d206	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-1790000000-8b9c77dbe3ee9bfa3360	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9600000000-7cf2074b159a06a79e69	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0090000000-1e9b60fa2e6418acc332	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bvm-3590000000-ebbac377891f30e322da	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-3685d99d954b21693f1c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-1890000000-67e2a8a728d6d9284900	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-7920000000-b10be01edd52864984d9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9400000000-0858c9106ad20fc5ab29	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i1-0690000000-69500aeda2576335308b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002e-4930000000-4726b064634cf0a3ba47	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-c59d2d2a2410fa5f7650	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

133013

ChEMBL ID

Not Available

KEGG Compound ID

C05283

Pubchem Compound ID

150914

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11738

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound gamma-Glutamylglutamine (FDB028416)

Structure for FDB028416 (gamma-Glutamylglutamine)