P. aeruginosa Metabolome Database: 3-phospho-D-glyceroyl phosphate (PAMDB003531)

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

PAMDB003531

Identification

Name:

3-phospho-D-glyceroyl phosphate

Description:

The (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoate
(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid
1,3-bisphospho-D-Glycerate
1,3-bisphospho-D-Glyceric acid
3-phospho-D-Glyceroyl phosphoric acid

Chemical Formula:

C₃H₈O₁₀P₂

Average Molecular Weight:

266.0371

Monoisotopic Molecular Weight:

265.9592695

InChI Key:

LJQLQCAXBUHEAZ-UWTATZPHSA-N

InChI:

InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

CAS number:

Not Available

IUPAC Name:

{[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid

Traditional IUPAC Name:

1,3-bisphospho-D-glycerate

SMILES:

O[C@H](COP(O)(O)=O)C(=O)OP(O)(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
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyl monophosphate (CHEBI:16001 )
2,3-bisphosphoglyceric acid (CHEBI:16001 )

Physical Properties

State:

Not Available

Charge:

-4

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	9.64 mg/mL	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.01	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.42 m³·mol^-1	ChemAxon
Polarizability	18.01 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:

D-Glyceraldehyde 3-phosphate + NAD + Phosphate <> Glyceric acid 1,3-biphosphate + Hydrogen ion + NADH + 3-phospho-D-glyceroyl phosphate
Adenosine triphosphate + 3-Phospho-D-glycerate <> ADP + Glyceric acid 1,3-biphosphate + 3-phospho-D-glyceroyl phosphate
D-Glyceraldehyde 3-phosphate + Inorganic phosphate + NAD > 3-phospho-D-glyceroyl phosphate + NADH
Adenosine triphosphate + 3-Phospho-D-glycerate > ADP + 3-phospho-D-glyceroyl phosphate
3-Phosphoglyceric acid + Adenosine triphosphate + 3-Phosphoglycerate > 3-phospho-D-glyceroyl phosphate + Adenosine diphosphate + ADP

Pathways:

Carbon fixation in photosynthetic organisms pae00710
Glycolysis / Gluconeogenesis pae00010
Metabolic pathways pae01100
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	splash10-014i-1950000000-2cde7b5739871a882542	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014m-3910000000-72f2c46eab2036938056	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9500000000-c835034f0ac11618922d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-6190000000-6f4870543fc6131d14a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-d9d9c6d217a255d791fd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1fef400a1ea8ca54c802	View in MoNA

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	16001
HMDB ID	Not Available
Pubchem Compound ID	439191
Kegg ID	C00236
ChemSpider ID	388331
Wikipedia ID	Not Available
BioCyc ID	Not Available
Ligand Expo	X15

3-phospho-D-glyceroyl phosphate (PAMDB003531)

Structure for 3-phospho-D-glyceroyl phosphate (PAMDB003531)