Record Information
Version1.0
Creation date2011-09-21 00:10:57 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022255
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phosphoglyceric acid
Description3-Phosphoglyceric acid, also known as glycerate 3-phosphate or 3-PG, 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. 3-Phosphoglyceric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Phosphoglyceric acid exists in all living species, ranging from bacteria to humans. 3-Phosphoglyceric acid has been detected, but not quantified in, milk (cow). This could make 3-phosphoglyceric acid a potential biomarker for the consumption of these foods.
CAS Number820-11-1
Structure
Thumb
Synonyms
SynonymSource
3-(Dihydrogen phosphate)glycerateChEBI
3-(Dihydrogen phosphate)glyceric acidChEBI
3-PhosphoglycerateChEBI
DL-Glycerate 3-phosphateChEBI
Glycerate 3-phosphateChEBI
Glycerate 3-phosphatesChEBI
Glyceric acid 3-phosphateChEBI
3-(Dihydrogen phosphoric acid)glyceric acidGenerator
DL-Glyceric acid 3-phosphoric acidGenerator
Glyceric acid 3-phosphoric acidGenerator
Glyceric acid 3-phosphatesGenerator
3-GlycerophosphorateHMDB
3-Glycerophosphoric acidHMDB
3-p-D-GlycerateHMDB
3-p-GlycerateHMDB
3-PGHMDB
3-PGAHMDB
3-Phospho-(R)-glycerateHMDB
3-Phospho-D-glycerateHMDB
3-Phospho-glycerateHMDB
3-Phospho-glyceric acidHMDB
D-(-)-3-Phosphoglyceric acidHMDB
D-Glycerate 3-phosphateHMDB
G3PHMDB
Glycerate-3-pHMDB
PhosphoglycerateHMDB
3-Phosphoglycerate, trisodium saltHMDB
3-Phosphoglycerate, (R)-isomerHMDB
3-Phosphoglycerate, monosodium saltHMDB
3-(Dihydrogen ate)glycerateChEBI
3-(Dihydrogen ate)glyceric acidChEBI
3-(Dihydrogen ic acid)glyceric acidGenerator
3-(dihydrogen phosphate)Glyceratehmdb
3-(dihydrogen phosphate)Glyceric acidhmdb
3-GlyceroOrateHMDB
3-glycerooric acidHMDB
3-O-(R)-GlycerateHMDB
3-O-D-GlycerateHMDB
3-O-GlycerateHMDB
3-O-Glyceric acidHMDB
3-OglycerateChEBI
3-Oglyceric acidChEBI
3-P-D-glyceratehmdb
3-P-glyceratehmdb
3-pghmdb
3-phospho-(R)-glyceratehmdb
3-phospho-D-glyceratehmdb
3-phospho-glyceratehmdb
3-phospho-glyceric acidhmdb
3-Phosphoglyceric acidhmdb
D-(-)-3-Oglyceric acidHMDB
D-Glycerate 3-ateHMDB
DL-Glycerate 3-ateChEBI
DL-Glyceric acid 3-ic acidGenerator
Glycerate 3-ateChEBI
Glycerate 3-atesChEBI
glycerate-3-Phmdb
Glyceric acid 3-ateHMDB
Glyceric acid 3-atesGenerator
Glyceric acid 3-ic acidGenerator
OglycerateHMDB
Predicted Properties
PropertyValueSource
Water Solubility21 g/LALOGPS
logP-2.3ALOGPS
logP-1.6ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)1.3ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability13.29 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H7O7P
IUPAC name2-hydroxy-3-(phosphonooxy)propanoic acid
InChI IdentifierInChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
InChI KeyOSJPPGNTCRNQQC-UHFFFAOYSA-N
Isomeric SMILESOC(COP(O)(O)=O)C(O)=O
Average Molecular Weight186.0572
Monoisotopic Molecular Weight185.99293909
Classification
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Glyceric_acid
  • Monoalkyl phosphate
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0974000000-41479250991be9cc1e07JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0974000000-41479250991be9cc1e07JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9200000000-2d6f0050126bbc72d771JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fu-9081000000-487a9a33cdad68046ff3JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-002k-9300000000-4fafb3c93719c5a41327JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-004j-9000000000-c6bb9644e70a338c03beJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-004i-9000000000-9d164579c98406ad7c88JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0a4i-0900000000-cea59554251398a27835JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0udi-0900000000-8a976aaa2f56f074d975JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0a5c-9500000000-4bd264fcf029200c55c6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9100000000-1a020681f04042ff6966JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-0900000000-cea59554251398a27835JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-0900000000-8a976aaa2f56f074d975JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a5c-9600000000-4bd264fcf029200c55c6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9100000000-1a020681f04042ff6966JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0005-8900000000-bd4e0c8adef56968d87aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-3900000000-9d9dc94243143123d53bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kv-8900000000-b21c05dfded763ce62a0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c460ca316484eef90129JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-5900000000-653e5055531f19df4952JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-15195031d70847a75881JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-59550676899d259aeab5JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID704
ChEMBL IDCHEMBL87788
KEGG Compound IDC00597
Pubchem Compound ID724
Pubchem Substance IDNot Available
ChEBI ID17050
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00807
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID34230
KNApSAcK IDNot Available
HET ID13PK
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID3-Phosphoglycerate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Bisphosphoglycerate mutaseBPGMP07738
Phosphoglycerate mutase 2PGAM2P15259
Probable phosphoglycerate mutase 4PGAM4Q8N0Y7
Phosphoglycerate mutase 1PGAM1P18669
Acylphosphatase-2ACYP2P14621
Acylphosphatase-1ACYP1P07311
Glycerate kinaseGLYCTKQ8IVS8
Phosphoglycerate kinase 2PGK2P07205
Phosphoglycerate kinase 1PGK1P00558
Glucose 1,6-bisphosphate synthasePGM2L1Q6PCE3
Pathways
NameSMPDB LinkKEGG Link
GluconeogenesisSMP00128 map00010
Glycerolipid MetabolismSMP00039 map00561
Glycine and Serine MetabolismSMP00004 map00260
GlycolysisSMP00040 map00010
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference