Record Information
Version1.0
Creation date2011-09-21 00:04:46 UTC
Update date2015-07-21 06:56:49 UTC
Primary IDFDB021895
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerylphosphorylethanolamine
DescriptionGlycerylphosphorylethanolamine belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group. Glycerylphosphorylethanolamine is an extremely weak basic (essentially neutral) compound (based on its pKa). Glycerylphosphorylethanolamine exists in all living organisms, ranging from bacteria to humans.
CAS Number1190-00-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility29.2 g/LALOGPS
logP-1.9ALOGPS
logP-3.2ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area121.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.53 m³·mol⁻¹ChemAxon
Polarizability18.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H14NO6P
IUPAC name[(2,3-dihydroxypropyl)(2-hydroxyethyl)amino]phosphonic acid
InChI IdentifierInChI=1S/C5H14NO6P/c7-2-1-6(13(10,11)12)3-5(9)4-8/h5,7-9H,1-4H2,(H2,10,11,12)
InChI KeyFRMZOWIQVCBEAC-UHFFFAOYSA-N
Isomeric SMILESOCCN(CC(O)CO)P(O)(O)=O
Average Molecular Weight215.1415
Monoisotopic Molecular Weight215.055873697
Classification
Description Belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassOrganic phosphoramides
Direct ParentOrganic phosphoramides
Alternative Parents
Substituents
  • Organic phosphoric acid amide
  • Secondary alcohol
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlycerylphosphorylethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-4900000000-8d93f4ff2c22c15490aeSpectrum
Predicted GC-MSGlycerylphosphorylethanolamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003s-6689400000-b56cb30807ba61fbab62Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0980000000-ccf9996fb9ea623d636f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-5900000000-e9dcf708a81d199f03152015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-7900000000-b5a90feff216d218102a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-1970000000-6ccb8182c976c4e3615b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-b9585a246036f404a0362015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9300000000-82f714d7d8fc0c0f3d6d2015-09-15View Spectrum
NMRNot Available
ChemSpider ID17215919
ChEMBL IDNot Available
KEGG Compound IDC01233
Pubchem Compound ID22833510
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00114
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
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