ChemFOnt: Showing chemical card for D-Gluconic acid, delta-lactone (CFc000225578)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:05 UTC

Chemfont ID

CFc000225578

Molecule Identification

Common Name

D-Gluconic acid, delta-lactone

Definition

D-Gluconic acid, delta-lactone, also known as D-gluconate, δ-lactone, belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group. Based on a literature review a significant number of articles have been published on D-Gluconic acid, delta-lactone.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D-Gluconate, delta-lactone	Generator
D-Gluconate, δ-lactone	Generator
D-Gluconic acid, δ-lactone	Generator

Chemical Formula

C₆H₁₀O₆

Average Molecular Weight

178.14

Monoisotopic Molecular Weight

178.047738042

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

Traditional Name

glucono delta-lactone

CAS Registry Number

Not Available

SMILES

OCC1OC(=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2

InChI Key

PHOQVHQSTUBQQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Gluconolactones

Alternative Parents

Substituents

Gluconolactone
Delta valerolactone
Delta_valerolactone
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

delta-lactone (CHEBI:74105 )
aldonolactone (CHEBI:74105 )
a δ-lactone (GLC-D-LACTONE )

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	586 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.7	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.78 m³·mol⁻¹	ChemAxon
Polarizability	15.52 Å³	ChemAxon
Number of Rings	1	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

HMDB0246042

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

736

PDB ID

Not Available

ChEBI ID

74105

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for D-Gluconic acid, delta-lactone (CFc000225578)

MOL for CFc000225578 (D-Gluconic acid, delta-lactone)

3D MOL for CFc000225578 (D-Gluconic acid, delta-lactone)

3D SDF for CFc000225578 (D-Gluconic acid, delta-lactone)

3D-SDF for CFc000225578 (D-Gluconic acid, delta-lactone)

PDB for CFc000225578 (D-Gluconic acid, delta-lactone)

3D PDB for CFc000225578 (D-Gluconic acid, delta-lactone)

SMILES for CFc000225578 (D-Gluconic acid, delta-lactone)

INCHI for CFc000225578 (D-Gluconic acid, delta-lactone)

Structure for CFc000225578 (D-Gluconic acid, delta-lactone)

3D Structure for CFc000225578 (D-Gluconic acid, delta-lactone)