ChemFOnt: Showing chemical card for alpha-D-glucuronate 1-phosphate (CFc000284051)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:52 UTC

Chemfont ID

CFc000284051

Molecule Identification

Common Name

alpha-D-glucuronate 1-phosphate

Definition

alpha-d-glucuronate 1-phosphate is also known as alpha-D-glucuronic acid 1-phosphoric acid. alpha-d-glucuronate 1-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). alpha-d-glucuronate 1-phosphate can be found in a number of food items such as lingonberry, tronchuda cabbage, eggplant, and medlar, which makes alpha-d-glucuronate 1-phosphate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(phosphonatooxy)oxane-2-carboxylic acid	Generator
Α-D-glucuronic acid 1-phosphoric acid	Generator

Chemical Formula

C₆H₈O₁₀P

Average Molecular Weight

271.095

Monoisotopic Molecular Weight

270.987154195

IUPAC Name

3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(phosphonatooxy)oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OP([O-])([O-])=O)OC(C1O)C([O-])=O

InChI Identifier

InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3

InChI Key

AIQDYKMWENWVQJ-UHFFFAOYSA-K

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
Monosaccharide phosphate
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Alkyl phosphate
Organic phosphoric acid derivative
Pyran
Oxane
Phosphoric acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-510 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	81.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.7	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.26 m³·mol⁻¹	ChemAxon
Polarizability	19.99 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

HMDB0304535

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031266

KNApSAcK ID

Not Available

Chemspider ID

24784808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-D-glucuronate 1-phosphate (CFc000284051)

MOL for CFc000284051 (alpha-D-glucuronate 1-phosphate)

3D MOL for CFc000284051 (alpha-D-glucuronate 1-phosphate)

3D SDF for CFc000284051 (alpha-D-glucuronate 1-phosphate)

3D-SDF for CFc000284051 (alpha-D-glucuronate 1-phosphate)

PDB for CFc000284051 (alpha-D-glucuronate 1-phosphate)

3D PDB for CFc000284051 (alpha-D-glucuronate 1-phosphate)

SMILES for CFc000284051 (alpha-D-glucuronate 1-phosphate)

INCHI for CFc000284051 (alpha-D-glucuronate 1-phosphate)

Structure for CFc000284051 (alpha-D-glucuronate 1-phosphate)

3D Structure for CFc000284051 (alpha-D-glucuronate 1-phosphate)