ChemFOnt: Showing chemical card for 4-Amino-3-hydroxybutyrate (CFc000042292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:44 UTC

Chemfont ID

CFc000042292

Molecule Identification

Common Name

4-Amino-3-hydroxybutyrate

Definition

4-Amino-3-hydroxybutyrate belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-gaba	ChEBI
4-Amino-3-hydroxybutanoic acid	ChEBI
4-Amino-3-hydroxybutyric acid	ChEBI
GABOB	ChEBI
gamma-Amino-beta-hydroxybutyric acid	Kegg
4-Amino-3-hydroxybutanoate	Generator
g-Amino-b-hydroxybutyrate	Generator
g-Amino-b-hydroxybutyric acid	Generator
gamma-Amino-beta-hydroxybutyrate	Generator
Γ-amino-β-hydroxybutyrate	Generator
Γ-amino-β-hydroxybutyric acid	Generator
4-Amino-3-hydroxybutyric acid, (R)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (S)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, hydrochloride	HMDB
4-Amino-3-hydroxybutyric acid, ion (1-), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, (Z)-2-butenedioate salt (2:1), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, hydrobromide, magnesium salt	HMDB
4-Amino-3-hydroxybutyric acid, (Z)-2-butenedioate salt (1:1), (+-)-isomer	HMDB
4-Amino-3-hydroxybutyric acid, monosodium salt	HMDB
4-Amino-3-hydroxybutyrate	Generator

Chemical Formula

C₄H₉NO₃

Average Molecular Weight

119.1192

Monoisotopic Molecular Weight

119.058243159

IUPAC Name

4-amino-3-hydroxybutanoic acid

Traditional Name

gabob

CAS Registry Number

352-21-6

SMILES

NCC(O)CC(O)=O

InChI Identifier

InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)

InChI Key

YQGDEPYYFWUPGO-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
Amino fatty acid
Beta-hydroxy acid
Short-chain hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Hydroxy acid
1,2-aminoalcohol
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gamma-amino acid (CHEBI:16080 )
3-hydroxy monocarboxylic acid (CHEBI:16080 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061877)

Source

Exogenous

Exogenous (HMDB: HMDB0061877)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	453 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.8	ChemAxon
logS	0.58	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.67 m³·mol⁻¹	ChemAxon
Polarizability	11.26 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

HMDB0061877

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

C03678

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2149

PDB ID

Not Available

ChEBI ID

16080

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Amino-3-hydroxybutyrate (CFc000042292)

MOL for CFc000042292 (4-Amino-3-hydroxybutyrate)

3D MOL for CFc000042292 (4-Amino-3-hydroxybutyrate)

3D SDF for CFc000042292 (4-Amino-3-hydroxybutyrate)

3D-SDF for CFc000042292 (4-Amino-3-hydroxybutyrate)

PDB for CFc000042292 (4-Amino-3-hydroxybutyrate)

3D PDB for CFc000042292 (4-Amino-3-hydroxybutyrate)

SMILES for CFc000042292 (4-Amino-3-hydroxybutyrate)

INCHI for CFc000042292 (4-Amino-3-hydroxybutyrate)

Structure for CFc000042292 (4-Amino-3-hydroxybutyrate)

3D Structure for CFc000042292 (4-Amino-3-hydroxybutyrate)