ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135720)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:50 UTC

Chemfont ID

CFc000135720

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₁O₁₅P

Average Molecular Weight

436.259

Monoisotopic Molecular Weight

436.061806974

IUPAC Name

3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H21O15P/c13-1-3(14)9(5(16)4(15)2-25-28(22,23)24)26-12-8(19)6(17)7(18)10(27-12)11(20)21/h4-10,12-13,15-19H,1-2H2,(H,20,21)(H2,22,23,24)

InChI Key

SIWWYJBCZNKVRL-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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Disaccharide phosphate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Beta-hydroxy acid
Monoalkyl phosphate
Organic phosphoric acid derivative
Pyran
Alkyl phosphate
Hydroxy acid
Beta-hydroxy ketone
Fatty acyl
Oxane
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
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	34.7 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	80.72 m³·mol⁻¹	ChemAxon
Polarizability	36.39 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

HMDB0155312

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-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid (CFc000135720)

MOL for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000135720 (3,4,5-trihydroxy-6-{[1,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexan-3-yl]oxy}oxane-2-carboxylic acid)