ChemFOnt: Showing chemical card for 3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid (CFc000237644)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:10 UTC

Chemfont ID

CFc000237644

Molecule Identification

Common Name

3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid

Definition

3-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}propanoic 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 3-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}propanoate	Generator
3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoate	Generator

Chemical Formula

C₃H₈O₁₀P₂

Average Molecular Weight

266.035

Monoisotopic Molecular Weight

265.959270454

IUPAC Name

3-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}propanoic acid

Traditional Name

3-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C3H8O10P2/c4-1-2(3(5)6)12-15(10,11)13-14(7,8)9/h2,4H,1H2,(H,5,6)(H,10,11)(H2,7,8,9)

InChI Key

FBXBJGKRAGRTRC-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
Beta-hydroxy acid
Monoalkyl phosphate
Glyceric_acid
Hydroxy acid
Alkyl phosphate
Monosaccharide
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
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	10.3 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.13 m³·mol⁻¹	ChemAxon
Polarizability	17.81 Å³	ChemAxon
Number of Rings	0	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

HMDB0258120

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15702870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21734884

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid (CFc000237644)

MOL for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

3D MOL for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

3D SDF for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

3D-SDF for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

PDB for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

3D PDB for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

SMILES for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

INCHI for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

Structure for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)

3D Structure for CFc000237644 (3-Hydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid)