ContaminantDB: 4-(Glutamylamino) butanoate

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:21:01 UTC

Update Date

2016-11-09 01:22:18 UTC

Accession Number

CHEM040680

Identification

Common Name

4-(Glutamylamino) butanoate

Class

Small Molecule

Description

An N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-(Glutamylamino)butanoate	ChEBI
4-(L-Glutam-5-ylamino)butanoic acid	ChEBI
gamma Glutamyl gaba	ChEBI
gamma-Glutamyl-gaba	ChEBI
gamma-L-Glu-gamma-abu	ChEBI
gamma-L-Glutamyl-gamma-aminobutyric acid	ChEBI
Glugaba	ChEBI
Glutamylgaba	ChEBI
4-(gamma-L-Glutamylamino)butanoate	Kegg
gamma-Glutamyl-gamma-aminobutyrate	Kegg
4-(Glutamylamino)butanoic acid	Generator
4-(L-Glutam-5-ylamino)butanoate	Generator
g Glutamyl gaba	Generator
Γ glutamyl gaba	Generator
g-Glutamyl-gaba	Generator
Γ-glutamyl-gaba	Generator
g-L-Glu-g-abu	Generator
Γ-L-glu-γ-abu	Generator
g-L-Glutamyl-g-aminobutyrate	Generator
g-L-Glutamyl-g-aminobutyric acid	Generator
gamma-L-Glutamyl-gamma-aminobutyrate	Generator
Γ-L-glutamyl-γ-aminobutyrate	Generator
Γ-L-glutamyl-γ-aminobutyric acid	Generator
4-(g-L-Glutamylamino)butanoate	Generator
4-(g-L-Glutamylamino)butanoic acid	Generator
4-(gamma-L-Glutamylamino)butanoic acid	Generator
4-(Γ-L-glutamylamino)butanoate	Generator
4-(Γ-L-glutamylamino)butanoic acid	Generator
g-Glutamyl-g-aminobutyrate	Generator
g-Glutamyl-g-aminobutyric acid	Generator
gamma-Glutamyl-gamma-aminobutyric acid	Generator
Γ-glutamyl-γ-aminobutyrate	Generator
Γ-glutamyl-γ-aminobutyric acid	Generator
4-(Glutamylamino) butanoic acid	Generator
4-(L-gamma-glutamylamino)Butanoate	HMDB
4-(L-gamma-glutamylamino)Butanoic acid	HMDB
gamma-Glu-gaba	HMDB
gamma-Glutamyl-gamma aminobutyric acid	HMDB
N(5)-(3-Carboxypropyl)-L-glutamine	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Mass

232.234 g/mol

Monoisotopic Mass

232.106 g/mol

CAS Registry Number

5105-96-4

IUPAC Name

(2S)-2-amino-4-[(3-carboxypropyl)carbamoyl]butanoic acid

Traditional Name

glugaba

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino dicarboxylic acid (CHEBI:49260 )

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	12.1 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.3	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.55 m³·mol⁻¹	ChemAxon
Polarizability	23.13 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	splash10-0ulc-7910000000-b180673c226650030a25	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05g3-9623000000-8aa3ee981fb5e1add764	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	splash10-014r-3950000000-9d8d39dc6519b3171e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6900000000-385a19df9909a7ad7991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9100000000-c0d18862069fd0662ee5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0490000000-8d29317946344396fe2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0il0-3940000000-a57dd6eea481f1b93528	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0537-9300000000-989347942071d912cb78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fsr-3590000000-7bb6b7ddd62b988a0e03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9400000000-1884f3bf1a0839dd5d37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-9100000000-214041043edf236444ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2790000000-b44ba12e152e525d33bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0il1-2930000000-5d3c67d257132eddef13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f8c-9400000000-40c737608034c80a7087	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0012161

FooDB ID

FDB028817

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-9000

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-(Glutamylamino) butanoate (CHEM040680)

Structure for CHEM040680: 4-(Glutamylamino) butanoate