ChemFOnt: Showing chemical card for Threo-2,3-Hexodiulosonic acid (CFc000239197)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:04 UTC

Chemfont ID

CFc000239197

Molecule Identification

Common Name

Threo-2,3-Hexodiulosonic acid

Definition

4,5,6-trihydroxy-2,3-dioxohexanoic acid 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 a small amount of articles have been published on 4,5,6-trihydroxy-2,3-dioxohexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5,6-Trihydroxy-2,3-dioxohexanoate	Generator
2,3-Diketogulonic acid	Generator
2,3-Diketo-L-gulonate	HMDB
2,3-Diketo-L-gulonic acid	HMDB
2,3-Dioxo-L-gulonate(1-)	HMDB
2,3-Dioxo-L-gulonic	HMDB
2,3-Dioxo-L-gulonic acid(1-)	HMDB

Chemical Formula

C₆H₈O₇

Average Molecular Weight

192.123

Monoisotopic Molecular Weight

192.027002598

IUPAC Name

4,5,6-trihydroxy-2,3-dioxohexanoic acid

Traditional Name

2,3-dioxo-L-gulonate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)

InChI Key

GJQWCDSAOUMKSE-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

Hexose monosaccharide
Medium-chain keto acid
Beta-keto acid
Sugar acid
Acyloin
Alpha-keto acid
Alpha-diketone
Beta-hydroxy ketone
Keto acid
Monosaccharide
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	59.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.6	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.04 m³·mol⁻¹	ChemAxon
Polarizability	15.8 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

HMDB0259680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Threo-2,3-Hexodiulosonic acid (CFc000239197)

MOL for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

3D MOL for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

3D SDF for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

3D-SDF for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

PDB for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

3D PDB for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

SMILES for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

INCHI for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

Structure for CFc000239197 (Threo-2,3-Hexodiulosonic acid)

3D Structure for CFc000239197 (Threo-2,3-Hexodiulosonic acid)