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Showing Compound 2-phosphoglycolate (FDB030360)

Record Information
Version1.0
Creation date2015-05-07 19:06:29 UTC
Update date2019-11-26 03:21:42 UTC
Primary IDFDB030360
Secondary Accession Numbers
  • FDB022263
Chemical Information
FooDB Name2-phosphoglycolate
DescriptionPhosphoglycolic acid, also known as 2-phosphoglycolate or (phosphonooxy)-acetate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Phosphoglycolic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoglycolic acid can be found in a number of food items such as arrowhead, rocket salad (sspecies), roselle, and natal plum, which makes phosphoglycolic acid a potential biomarker for the consumption of these food products. Phosphoglycolic acid can be found primarily throughout most human tissues. Phosphoglycolic acid exists in all living species, ranging from bacteria to humans.
CAS Number13147-57-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-PhosphoglycolateChEBI
2-Phosphoglycolic acidGenerator
PhosphoglycolateGenerator
2-PhosphoglicolateMeSH
Glycolate-2-pMeSH
(Phosphonooxy)-acetateHMDB
(Phosphonooxy)-acetic acidHMDB
(Phosphonooxy)acetateHMDB
(Phosphonooxy)acetic acidHMDB
2-PhosphonatoglycolateHMDB
Glycolic acid di-H phosphateHMDB
Glycolic acid dihydrogen phosphateHMDB
Glycolic acid phosphateHMDB
GlycophosphorateHMDB
Glycophosphoric acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility18.4 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.22 m³·mol⁻¹ChemAxon
Polarizability10.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H5O6P
IUPAC name2-(phosphonooxy)acetic acid
InChI IdentifierInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChI KeyASCFNMCAHFUBCO-UHFFFAOYSA-N
Isomeric SMILESOC(=O)COP(O)(O)=O
Average Molecular Weight156.0313
Monoisotopic Molecular Weight155.982374404
Classification
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPhosphoglycolic acid, 3 TMS, GC-MS Spectrumsplash10-0bwa-1954000000-58b32347feea7c57657dSpectrum
GC-MSPhosphoglycolic acid, non-derivatized, GC-MS Spectrumsplash10-0bwa-1954000000-58b32347feea7c57657dSpectrum
GC-MSPhosphoglycolic acid, non-derivatized, GC-MS Spectrumsplash10-0bwa-1954000000-58b32347feea7c57657dSpectrum
GC-MSPhosphoglycolic acid, non-derivatized, GC-MS Spectrumsplash10-0532-0943000000-b46adc0d53ca876bee97Spectrum
Predicted GC-MSPhosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-510bbb9f20d9bfcbb49dSpectrum
Predicted GC-MSPhosphoglycolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vt-9410000000-2ec3fa590a794453d406Spectrum
Predicted GC-MSPhosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhosphoglycolic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhosphoglycolic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhosphoglycolic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-72a0567ec4387e0d910f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-a18204a3ef12341ad7572015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9700000000-b6a20a78eceb3021333f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-3900000000-e1fa686e95d11683b1692015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-e7d5d6506767e5e94a142015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-36a54b95f105df9682142015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000000-16d619e555184d5bedb52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-8900000000-fb381315634c74b7a8002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-09d97cff7876c29ad7582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-e96b44c7cf4870c8a3cb2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference