ChemFOnt: Showing chemical card for (2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid (CFc000239650)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:53 UTC

Chemfont ID

CFc000239650

Molecule Identification

Common Name

(2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid

Definition

(2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. Based on a literature review very few articles have been published on (2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoate	Generator
4,5,6-Trihydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-oxohexanoate	HMDB

Chemical Formula

C₆H₁₂O₁₃P₂

Average Molecular Weight

354.097

Monoisotopic Molecular Weight

353.975314442

IUPAC Name

4,5,6-trihydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-oxohexanoic acid

Traditional Name

4,5,6-trihydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(=O)C(OP(O)(=O)OP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H12O13P2/c7-1-2(8)3(9)4(10)5(6(11)12)18-21(16,17)19-20(13,14)15/h2-3,5,7-9H,1H2,(H,11,12)(H,16,17)(H2,13,14,15)

InChI Key

MWKCAAZRJZZSMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Medium-chain keto acid
Monoalkyl phosphate
Beta-keto acid
Keto acid
Acyloin
Monosaccharide
Organic phosphoric acid derivative
Beta-hydroxy ketone
Phosphoric acid ester
Alkyl phosphate
1,3-dicarbonyl compound
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-3.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	228.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.33 m³·mol⁻¹	ChemAxon
Polarizability	25.06 Å³	ChemAxon
Number of Rings	0	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

HMDB0260134

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

76099932

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid (CFc000239650)

MOL for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

3D MOL for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

3D SDF for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

3D-SDF for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

PDB for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

3D PDB for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

SMILES for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

INCHI for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

Structure for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)

3D Structure for CFc000239650 ((2S,4R,5S)-4,5,6-Trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3-oxohexanoic acid)