ChemFOnt: Showing chemical card for 6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141047)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:20 UTC

Chemfont ID

CFc000141047

Molecule Identification

Common Name

6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Based on a literature review very few articles have been published on 6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₁H₁₉O₁₄P

Average Molecular Weight

406.233

Monoisotopic Molecular Weight

406.05124229

IUPAC Name

6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(=O)C(O)C(COP(O)(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C11H19O14P/c12-1-3(13)5(14)4(2-23-26(20,21)22)24-11-8(17)6(15)7(16)9(25-11)10(18)19/h4-9,11-12,14-17H,1-2H2,(H,18,19)(H2,20,21,22)

InChI Key

CSSGVFCRXOUXBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Fatty acyl glycoside of mono- or disaccharide
Disaccharide phosphate
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monoalkyl phosphate
Oxane
Organic phosphoric acid derivative
Alkyl phosphate
Acyloin
Fatty acyl
Hydroxy acid
Pyran
Phosphoric acid ester
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	35.2 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	74.75 m³·mol⁻¹	ChemAxon
Polarizability	33.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0160639

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141047)

MOL for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000141047 (6-{[3,5-dihydroxy-4-oxo-1-(phosphonooxy)pentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)