ChemFOnt: Showing chemical card for N-Carboxyethyl-g-aminobutyric acid (CFc000001484)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:07 UTC

Chemfont ID

CFc000001484

Molecule Identification

Common Name

N-Carboxyethyl-g-aminobutyric acid

Definition

Induces formation of Epstein Barr Virus lymphocytes immediately following infection. (282990).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Carboxyethyl-g-aminobutyrate	Generator
2-Carboxyethyl gamma-aminobutyric acid	MeSH
4-(2-Carboxy-ethylamino)-butyrate	HMDB
4-(2-Carboxy-ethylamino)-butyric acid	HMDB
Carboxyethyl-gaba	HMDB
CEGABA	HMDB
N-Carboxyethyl-gamma-aminobutyrate	HMDB, Generator
N-Carboxyethyl-gamma-aminobutyric acid	HMDB
Spermidate	HMDB
Spermidic acid	HMDB
4-[(2-Carboxyethyl)amino]butanoate	Generator, HMDB
N-Carboxyethyl-g-aminobutyric acid	Generator
N-Carboxyethyl-γ-aminobutyrate	Generator, HMDB
N-Carboxyethyl-γ-aminobutyric acid	Generator, HMDB

Chemical Formula

C₇H₁₃NO₄

Average Molecular Weight

175.1824

Monoisotopic Molecular Weight

175.084457909

IUPAC Name

4-[(2-carboxyethyl)amino]butanoic acid

Traditional Name

cegaba

CAS Registry Number

4386-03-2

SMILES

OC(=O)CCCNCCC(O)=O

InChI Identifier

InChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)

InChI Key

SRGQUICKDUQCKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Beta amino acid or derivatives
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 27543620)

Source

Endogenous

Endogenous (HMDB: HMDB0002201)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	10.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	41.02 m³·mol⁻¹	ChemAxon
Polarizability	17.84 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

External Links

HMDB ID

HMDB0002201

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022902

KNApSAcK ID

Not Available

Chemspider ID

2474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6542

PubChem Compound

2572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Carboxyethyl-g-aminobutyric acid (CFc000001484)

MOL for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

3D MOL for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

3D SDF for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

3D-SDF for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

PDB for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

3D PDB for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

SMILES for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

INCHI for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

Structure for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)

3D Structure for CFc000001484 (N-Carboxyethyl-g-aminobutyric acid)