ChemFOnt: Showing chemical card for 2,3,4-Trihydroxybutanoic acid (CFc000224961)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:55 UTC

Chemfont ID

CFc000224961

Molecule Identification

Common Name

2,3,4-Trihydroxybutanoic acid

Definition

2,3,4-Trihydroxybutanoic acid, also known as L-threonate or 2,3,4-trihydroxybutyrate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review very few articles have been published on 2,3,4-Trihydroxybutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trihydroxybutyric acid	ChEBI
L-Threonate	ChEBI
2,3,4-Trihydroxybutyrate	Generator
L-Threonic acid	Generator
2,3,4-Trihydroxybutanoate	Generator

Chemical Formula

C₄H₈O₅

Average Molecular Weight

136.103

Monoisotopic Molecular Weight

136.037173358

IUPAC Name

2,3,4-trihydroxybutanoic acid

Traditional Name

2,3,4-trihydroxybutanoic acid

CAS Registry Number

7306-96-9

SMILES

OCC(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)

InChI Key

JPIJQSOTBSSVTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Short-chain hydroxy acid
Sugar acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Fatty acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetronic acid (CHEBI:49060 )
hydroxybutyric acid (CHEBI:49060 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	488 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.1	ChemAxon
logS	0.55	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.35 m³·mol⁻¹	ChemAxon
Polarizability	11.61 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

HMDB0245425

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00053443

Chemspider ID

388628

KEGG Compound ID

C01620

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439535

PDB ID

Not Available

ChEBI ID

49060

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4-Trihydroxybutanoic acid (CFc000224961)

MOL for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

3D MOL for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

3D SDF for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

3D-SDF for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

PDB for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

3D PDB for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

SMILES for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

INCHI for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

Structure for CFc000224961 (2,3,4-Trihydroxybutanoic acid)

3D Structure for CFc000224961 (2,3,4-Trihydroxybutanoic acid)