2-Phosphoglyceric acid



Compound IDCDAMM00964
Common name2-Phosphoglyceric acid
IUPAC name3-hydroxy-2-phosphonooxypropanoic acid
Molecular formulaC3H7O7P

Experimental data

Retention time16.84
Adduct[M+H]+
Actual mz187.002
Theoretical mz187
Error11.36
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.627

Identifiers and class information

Inchi keyGXIURPTVHJPJLF-UHFFFAOYNA-N
SmilesO=C(O)C(OP(=O)(O)O)CO
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)3
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)3
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)186.058
Computed dipole moment(dipole)6.323
Total solvent accessible surface area (SASA)362.811
Hydrophobic component of SASA (FOSA)58.472
Hydrophilic component of SASA (FISA)300.202
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)4.137
Total solvent accesible volume (volume)549.23
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)7.7
Free energy of solvation of dipole (dip^2/V)0.0727959
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0367596
Globularity descriptor (glob)0.893966
Predicted polarizability in cubic angstroms (QPpolrz)11.332
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.977
Predicted octanol/gas partition coefficient (QPlogPoct)13.132
Predicted water/gas partition coefficient (QPlogPw)13.07
Predicted octanol/water partition coefficient (QPlogPo/w)-0.655
Predicted aqueous solubility (QPlogS)-0.409
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.594
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)2.175
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.229
Predicted brain/blood partition coefficient (QPlogBB)-2.353
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.125
Predicted skin permeability, log Kp (QPlogKp)-6.38
PM3 calculated ionization potential (IP(ev))10.556
PM3 calculated electron affinity (EA(eV))0.202
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-1.588
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)11.65
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)145.653
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P12955PEPDXaa-Pro dipeptidaseT94823SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P53602MVDDiphosphomevalonate decarboxylaseT96862SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1

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