ChemFOnt: Showing chemical card for N-Stearoyl GABA (CFc000042753)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:26 UTC

Chemfont ID

CFc000042753

Molecule Identification

Common Name

N-Stearoyl GABA

Definition

N-Stearoyl GABA is also known as GABA-steatamide. N-Stearoyl GABA is considered to be practically insoluble (in water) and acidic. N-Stearoyl GABA is a fatty amide lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GABA-steatamide	MeSH

Chemical Formula

C₂₂H₄₃NO₃

Average Molecular Weight

369.59

Monoisotopic Molecular Weight

369.324294249

IUPAC Name

4-[(1-hydroxyoctadecylidene)amino]butanoic acid

Traditional Name

4-[(1-hydroxyoctadecylidene)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)=NCCCC(O)=O

InChI Identifier

InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)

InChI Key

CCGXSETVBNBVKJ-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
Fatty amide
N-acyl-amine
Straight chain fatty acid
Fatty acid
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020106 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062341)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	7.57	ALOGPS
logP	5.94	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	48.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162685

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Stearoyl GABA (CFc000042753)

MOL for CFc000042753 (N-Stearoyl GABA)

3D MOL for CFc000042753 (N-Stearoyl GABA)

3D SDF for CFc000042753 (N-Stearoyl GABA)

3D-SDF for CFc000042753 (N-Stearoyl GABA)

PDB for CFc000042753 (N-Stearoyl GABA)

3D PDB for CFc000042753 (N-Stearoyl GABA)

SMILES for CFc000042753 (N-Stearoyl GABA)

INCHI for CFc000042753 (N-Stearoyl GABA)

Structure for CFc000042753 (N-Stearoyl GABA)

3D Structure for CFc000042753 (N-Stearoyl GABA)