ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid (CFc000136706)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:25 UTC

Chemfont ID

CFc000136706

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-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 3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₁₁H₂₁O₂₀P₃

Average Molecular Weight

566.19

Monoisotopic Molecular Weight

565.98390407

IUPAC Name

3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(OP(O)(=O)OP(O)(O)=O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C11H21O20P3/c12-3-2(1-26-32(18,19)20)27-11(30-34(24,25)31-33(21,22)23)8(3)29-10-6(15)4(13)5(14)7(28-10)9(16)17/h2-8,10-15H,1H2,(H,16,17)(H,24,25)(H2,18,19,20)(H2,21,22,23)

InChI Key

OHDNHVHSFYIALC-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

Disaccharide phosphate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Organic pyrophosphate
Monoalkyl phosphate
Beta-hydroxy acid
Pyran
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Alkyl phosphate
Hydroxy acid
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	17 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-4.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.09	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	325.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	42.46 Å³	ChemAxon
Number of Rings	2	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

HMDB0156298

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 3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid (CFc000136706)

MOL for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000136706 (3,4,5-trihydroxy-6-[(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxy]oxane-2-carboxylic acid)