ChemFOnt: Showing chemical card for 6-O-phosphonato-D-glucono-1,5-lactone(2-) (CFc000043040)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:53 UTC

Chemfont ID

CFc000043040

Molecule Identification

Common Name

6-O-phosphonato-D-glucono-1,5-lactone(2-)

Definition

6-O-phosphonato-D-glucono-1,5-lactone(2-) is also known as 6-phosphonoglucono-delta-Lactone or 6-PGDL. 6-O-phosphonato-D-glucono-1,5-lactone(2-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]phosphonate	HMDB
6-O-Phosphonato-D-glucono-1,5-lactone dianion	HMDB
6-PGDL	HMDB
6-Phospho-D-glucono-1,5-lactone	HMDB
6-Phosphonoglucono-delta-lactone	HMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate	HMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphoric acid	HMDB

Chemical Formula

C₆H₁₁O₉P

Average Molecular Weight

258.119

Monoisotopic Molecular Weight

258.014068932

IUPAC Name

[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid

Traditional Name

6-phosphogluconolactone

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COP(O)(O)=O)OC(=O)C1O

InChI Identifier

InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)

InChI Key

IJOJIVNDFQSGAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Gluconolactone
Monosaccharide phosphate
Delta valerolactone
Delta_valerolactone
Monoalkyl phosphate
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Oxane
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062628)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	32.6 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.65 m³·mol⁻¹	ChemAxon
Polarizability	20.21 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

HMDB0062628

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

600

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-O-phosphonato-D-glucono-1,5-lactone(2-) (CFc000043040)

MOL for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D MOL for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D SDF for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D-SDF for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

PDB for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D PDB for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

SMILES for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

INCHI for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

Structure for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))

3D Structure for CFc000043040 (6-O-phosphonato-D-glucono-1,5-lactone(2-))