Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110014
Identification
Name: 2-phosphoglycolate
Description:Trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • 2-P-glycolate
  • phosphoglycolate
  • Phosphoglycolic acid
Chemical Formula: C2H2O6P
Average Molecular Weight: 153.01
Monoisotopic Molecular Weight: 155.9823744031
InChI Key: ASCFNMCAHFUBCO-UHFFFAOYSA-K
InChI: InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3
CAS number: 13147-57-4
IUPAC Name:(phosphonatooxy)acetate
Traditional IUPAC Name: phosphoglycolate
SMILES:C(OP([O-])(=O)[O-])C([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassOrganic phosphoric acids and derivatives
Direct Parent Monoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-3
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility18.4 mg/mLALOGPS
logP-2.3ALOGPS
logP-1.2ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.14ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.22 m3·mol-1ChemAxon
Polarizability10.67 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0bwa-1954000000-58b32347feea7c57657dView in MoNA
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-72a0567ec4387e0d910fView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-a18204a3ef12341ad757View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9700000000-b6a20a78eceb3021333fView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-3900000000-e1fa686e95d11683b169View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-e7d5d6506767e5e94a14View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-36a54b95f105df968214View in MoNA
    References
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    Synthesis Reference: Courtois, Jean. Action of periodic acid on hexosediphosphoric acid. Compt. rend. (1941), 212 1172-4. CAN 38:22678 AN 1944:22678
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI58033
    HMDBHMDB00816
    IAF126036550
    KEGGC00988
    MetaboLightsMTBLC58033
    PubChem24916760