ChemFOnt: Showing chemical card for 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CFc000108255)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:30 UTC

Chemfont ID

CFc000108255

Molecule Identification

Common Name

3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Definition

3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is generated by EC.3.2.1.X enzyme via a glycoside-hydrolysis reaction. This glycoside-hydrolysis occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R,4R,5S,6S)-3,4,5,6-Tetrahydroxyoxane-2-carboxylate	Generator
Hexopyranuronate	HMDB
Calcium pectate	HMDB
Calcium polygalacturonate	HMDB
Galacturonan	HMDB
Homogalacturonan	HMDB
Pectate	HMDB
Pectic acid	HMDB
Polygalacturonic acid	HMDB
Polygalacturonic acid homopolymer	HMDB
Polygalacturonic acid, aluminum salt	HMDB
Polygalacturonic acid, calcium salt	HMDB
Polygalacturonic acid, homopolymer (D)-isomer	HMDB
Polygalacturonic acid, homopolymer sodium salt	HMDB
Polygalacturonic acid, sulfated	HMDB
Sodium pectate	HMDB
Sodium polygalacturonate	HMDB
3,4,5,6-Tetrahydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₆H₁₀O₇

Average Molecular Weight

194.139

Monoisotopic Molecular Weight

194.042652662

IUPAC Name

3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

Traditional Name

D-galacturonic acid

CAS Registry Number

None

SMILES

OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)

InChI Key

AEMOLEFTQBMNLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127846)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	295 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.79 m³·mol⁻¹	ChemAxon
Polarizability	16.43 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

HMDB0247881

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086706

KNApSAcK ID

Not Available

Chemspider ID

590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

610

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CFc000108255)

MOL for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

3D MOL for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

3D SDF for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

PDB for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

3D PDB for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

SMILES for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

INCHI for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

Structure for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)

3D Structure for CFc000108255 (3,4,5,6-tetrahydroxyoxane-2-carboxylic acid)