P. aeruginosa Metabolome Database: 3-Phospho-D-glycerate (PAMDB002039)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB002039

Identification

Name:

3-Phospho-D-glycerate

Description:

3-phospho-D-glycerate is a member of the chemical class known as Sugar Acids and Derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(2R)-2-hydroxy-3-(phosphonooxy)propanoate
(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid
3-Phospho-(R)-glycerate
3-Phospho-(R)-glyceric acid
3-Phospho-D-glycerate
3-Phospho-D-glyceric acid
3-Phosphoglycerate
3-Phosphoglyceric acid
D-Glycerate 3-phosphate
D-Glyceric acid 3-phosphate
D-Glyceric acid 3-phosphoric acid

Chemical Formula:

C₃H₇O₇P

Average Molecular Weight:

186.0572

Monoisotopic Molecular Weight:

185.99293909

InChI Key:

OSJPPGNTCRNQQC-UWTATZPHSA-N

InChI:

InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

CAS number:

Not Available

IUPAC Name:

(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid

Traditional IUPAC Name:

D-glycerate 3-phosphate

SMILES:

O[C@H](COP(O)(O)=O)C(O)=O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organooxygen compounds

Class

Carbohydrates and carbohydrate conjugates

Sub Class

Sugar acids and derivatives

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-phosphoglyceric acid (CHEBI:17794 )

Physical Properties

State:

Not Available

Charge:

-3

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	21.0 mg/mL	ALOGPS
logP	-2.3	ALOGPS
logP	-1.6	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	1.3	ChemAxon
pKa (Strongest Basic)	-4.2	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	13.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Pathways:

Carbon fixation in photosynthetic organisms pae00710
Glycerolipid metabolism pae00561
Glycine, serine and threonine metabolism pae00260
Glycolysis / Gluconeogenesis pae00010
Glyoxylate and dicarboxylate metabolism pae00630
Metabolic pathways pae01100
Methane metabolism pae00680
Microbial metabolism in diverse environments pae01120

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-2900000000-97a3da464b710b2684a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kv-8900000000-f897e638356fb29020cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-655876160dc523273c42	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-5900000000-b5d234c9dd7df3920489	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-6b06c4977ed320e922a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-69afa1a98654e3a171ea	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17794
HMDB ID	HMDB60180
Pubchem Compound ID	439183
Kegg ID	C00197
ChemSpider ID	388326
Wikipedia ID	Not Available
BioCyc ID	Not Available
Ligand Expo	MP3

3-Phospho-D-glycerate (PAMDB002039)

Structure for 3-Phospho-D-glycerate (PAMDB002039)