ChemFOnt: Showing chemical card for 2-phosphonato-D-glycerate(3-) (CFc000043119)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:46:01 UTC

Chemfont ID

CFc000043119

Molecule Identification

Common Name

2-phosphonato-D-glycerate(3-)

Definition

2-phosphonato-D-glycerate(3-) is also known as 2-phospho-D-Glyceric acid. 2-phosphonato-D-glycerate(3-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2-(phosphonooxy)propanoic acid	ChEBI
3-Hydroxy-2-(phosphonooxy)propanoate	Generator
2-Phosphoglycerate	Generator
2-(Dihydrogen phosphate)glycerate	HMDB
2-(Dihydrogen phosphate)glyceric acid	HMDB
2-P-D-Glycerate	HMDB
2-P-D-Glyceric acid	HMDB
2-P-Glycerate	HMDB
2-P-Glyceric acid	HMDB
2-phospho-D-Glycerate	HMDB
2-phospho-DL-Glyceric acid	HMDB
3-Hydroxy-2-phosphonooxypropanoate	HMDB
3-Hydroxy-2-phosphonooxypropanoic acid	HMDB
DL-2-Phosphoglycerate	HMDB
Glycerate 2-phosphate	HMDB
Glyceric acid 2-phosphate	HMDB
Phosphoglycerate	HMDB
2-Phosphoglycerate, (+-)-isomer	MeSH, HMDB
2-Phosphoglycerate, (R)-isomer	MeSH, HMDB
2-Phosphoglycerate, (S)-isomer	MeSH, HMDB
2-Phosphoglycerate, monosodium salt	MeSH, HMDB
2-Phospho-DL-glyceric acid	HMDB
2-Phosphoglyceric acid	HMDB

Chemical Formula

C₃H₇O₇P

Average Molecular Weight

186.0572

Monoisotopic Molecular Weight

185.99293909

IUPAC Name

3-hydroxy-2-(phosphonooxy)propanoic acid

Traditional Name

2-phosphoglyceric acid

CAS Registry Number

2553-59-5

SMILES

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

InChI Identifier

InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

InChI Key

GXIURPTVHJPJLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Glyceric_acid
Monoalkyl phosphate
Hydroxy acid
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetronic acid derivative (CHEBI:24344 )
monophosphoglyceric acid (CHEBI:24344 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062707)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	20.3 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-1.6	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	0.81	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.26 m³·mol⁻¹	ChemAxon
Polarizability	13.37 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

HMDB0062707

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023161

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Phosphoglyceric_acid

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

24344

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-phosphonato-D-glycerate(3-) (CFc000043119)

MOL for CFc000043119 (2-phosphonato-D-glycerate(3-))

3D MOL for CFc000043119 (2-phosphonato-D-glycerate(3-))

3D SDF for CFc000043119 (2-phosphonato-D-glycerate(3-))

3D-SDF for CFc000043119 (2-phosphonato-D-glycerate(3-))

PDB for CFc000043119 (2-phosphonato-D-glycerate(3-))

3D PDB for CFc000043119 (2-phosphonato-D-glycerate(3-))

SMILES for CFc000043119 (2-phosphonato-D-glycerate(3-))

INCHI for CFc000043119 (2-phosphonato-D-glycerate(3-))

Structure for CFc000043119 (2-phosphonato-D-glycerate(3-))

3D Structure for CFc000043119 (2-phosphonato-D-glycerate(3-))