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Showing Compound 2-Phosphoglycerate (FDB001407)

Record Information
Version1.0
Creation date2010-04-08 22:04:57 UTC
Update date2020-09-17 15:39:12 UTC
Primary IDFDB001407
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phosphoglycerate
Description2-Phospho-D-glyceric acid, also known as 2-phospho-D-glycerate or D-glycerate 2-phosphate, 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. 2-Phospho-D-glyceric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phospho-D-glyceric acid exists in all living species, ranging from bacteria to humans. Within humans, 2-phospho-D-glyceric acid participates in a number of enzymatic reactions. In particular, 2-phospho-D-glyceric acid can be biosynthesized from 3-phosphoglyceric acid; which is mediated by the enzyme phosphoglycerate mutase 2. In addition, 2-phospho-D-glyceric acid can be converted into phosphoenolpyruvic acid through the action of the enzyme Alpha-enolase. In humans, 2-phospho-D-glyceric acid is involved in the metabolic disorder called the glycogen storage disease type 1A (gsd1a) or von gierke disease pathway. Outside of the human body, 2-Phospho-D-glyceric acid has been detected, but not quantified in, rices. This could make 2-phospho-D-glyceric acid a potential biomarker for the consumption of these foods. A 2-Phospho-D-glyceric acid in which the glyceric acid moiety has D (R) configuration.
CAS Number3443-57-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility20.3 g/LALOGPS
logP-2.2ALOGPS
logP-1.6ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)0.81ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.26 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H7O7P
IUPAC name(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid
InChI IdentifierInChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChI KeyGXIURPTVHJPJLF-UWTATZPHSA-N
Isomeric SMILESOC[C@@H](OP(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
  • 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phosphoglycerate, 4 TMS, GC-MS Spectrumsplash10-014j-1986100000-67b36247ae0c01d6630fSpectrum
GC-MS2-Phosphoglycerate, non-derivatized, GC-MS Spectrumsplash10-014j-1986100000-67b36247ae0c01d6630fSpectrum
Predicted GC-MS2-Phosphoglycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-8ec7a644e48af8fc9f44Spectrum
Predicted GC-MS2-Phosphoglycerate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9030000000-cc4abc5e01c64cff2d87Spectrum
Predicted GC-MS2-Phosphoglycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-0900000000-80caf2498862e856c8fc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9100000000-1518e606c03a8697d1b92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-66ec419add3cb3e1fd322017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-b7f464912df9166dc5972017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-d09faea5291df7a04b702017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udr-0900000000-09027263f64d0e1059c62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0udi-1900000000-8eeb1d2a8432d1e444482017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0f6t-8900000000-3b714e664b948f61ac7e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0023-9000000000-ed83591fbfd15323cd6d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001m-9000000000-39cdf9729f381069e45f2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-9300000000-24ac9683b32428f581972015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9600000000-b12281d6d89eef904e6b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-a07c4a51c820b32ec8bd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4900000000-516a86a1a176893998922015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9500000000-b33f3e08e2e8b3d5aed52015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-07016cc3ecca7d5e323b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9000000000-e2aa0f15a5d31307fa1e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-e1c96e130069d9cf375a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-91835bf01523e3aceb242021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-9000000000-d48b603841c58b4350692021-09-25View Spectrum
NMRNot Available
ChemSpider ID388411
ChEMBL IDNot Available
KEGG Compound IDC00631
Pubchem Compound ID439278
Pubchem Substance IDNot Available
ChEBI ID17835
Phenol-Explorer IDNot Available
DrugBank IDDB01709
HMDB IDHMDB03391
CRC / DFC (Dictionary of Food Compounds) IDGOO96-E:GOR00-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35542
KNApSAcK IDC00000123
HET ID2PG
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID2-Phosphoglycerate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.