Record Information
Version1.0
Creation date2015-05-07 19:18:25 UTC
Update date2020-09-17 15:40:03 UTC
Primary IDFDB030460
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-phospho-D-glycerate
DescriptionD-Glycerate 3-phosphate, also known as 3-phosphoglycerate or 3-phospho-(R)-glyceric acid, 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. D-Glycerate 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, D-Glycerate 3-phosphate has been detected, but not quantified in, several different foods, such as enokitakes, agars, leeks, burdocks, and figs. This could make D-glycerate 3-phosphate a potential biomarker for the consumption of these foods. These are compounds containing a saccharide unit which bears a carboxylic acid group.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3-Phospho-(R)-glycerateChEBI
3-Phospho-D-glycerateChEBI
3-PhosphoglycerateChEBI
3-Phospho-(R)-glyceric acidGenerator
3-Phospho-D-glyceric acidGenerator
3-Phosphoglyceric acidGenerator
D-Glyceric acid 3-phosphoric acidGenerator
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoic acidHMDB
(2R)-2-Hydroxy-3-(phosphonooxy)propanoic acidHMDB
2-Hydroxy-3-(phosphonatooxy)propanoateHMDB
D-(-)-3-Phosphoglyceric acidHMDB
D-3-Phosphoglyceric acidHMDB
D-Glyceric acid 3-phosphateHMDB
Glycerate 3-phosphateMeSH
3-Phosphoglycerate, trisodium saltMeSH
3-Phosphoglycerate, monosodium saltMeSH
3-Phosphoglycerate, (R)-isomerMeSH
D-Glycerate 3-phosphateChEBI
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
Polarizability13.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H7O7P
IUPAC name(2R)-2-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)/t2-/m1/s1
InChI KeyOSJPPGNTCRNQQC-UWTATZPHSA-N
Isomeric SMILESO[C@H](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

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
Predicted GC-MS3-phospho-D-glycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-2d6f0050126bbc72d771Spectrum
Predicted GC-MS3-phospho-D-glycerate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-9150000000-ebe296689ddfcee96d61Spectrum
Predicted GC-MS3-phospho-D-glycerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-00kb-9500000000-3a504199c8820dbd44a1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-2900000000-97a3da464b710b2684a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kv-8900000000-f897e638356fb29020cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-655876160dc523273c42Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-5900000000-b5d234c9dd7df3920489Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-6b06c4977ed320e922a2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-69afa1a98654e3a171eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e64736ac1f9d1f7dd9efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-b24e251f42140de98cedSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-7c1557a43a172be0e63dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-9000000000-0b41dc890757740bbb51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
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