Showing Compound Card for N-Dimethylethanolamine phosphate (CDB005197)

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Record Information
Version1.0
Created at2020-04-17 19:19:04 UTC
Updated at2020-11-18 16:39:30 UTC
CannabisDB IDCDB005197
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Dimethylethanolamine phosphate
DescriptionPhosphodimethylethanolamine, also known as 2-dimethylaminoethyl phosphate or demanyl phosphate, belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Phosphodimethylethanolamine is a very strong basic compound (based on its pKa). N-Dimethylethanolamine phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Dimethylaminoethyl phosphateChEBI
Demanyl phosphateChEBI
Phosphoric acid, mono(2-(dimethylamino)ethyl) esterChEBI
2-Dimethylaminoethyl phosphoric acidGenerator
Demanyl phosphoric acidGenerator
Phosphate, mono(2-(dimethylamino)ethyl) esterGenerator
N,N-Dimethylethanolamine phosphoric acidHMDB
PhosphodimethylethanolamineChEBI
Chemical FormulaC4H12NO4P
Average Molecular Weight169.12
Monoisotopic Molecular Weight169.0504
IUPAC Name[2-(dimethylamino)ethoxy]phosphonic acid
Traditional Namephosphodimethylethanolamine
CAS Registry NumberNot Available
SMILES
CN(C)CCOP(O)(O)=O
InChI Identifier
InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
InChI KeyBLHVJAAEHMLMOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.68ALOGPS
logP-2.1ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.15 m³·mol⁻¹ChemAxon
Polarizability15.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Dimethylethanolamine phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052b-9100000000-5563175fafe0d0209e8bSpectrum
Predicted GC-MSN-Dimethylethanolamine phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN-Dimethylethanolamine phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9200000000-e7028756c0d669985f672017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-8802e50ab1fa29c442242017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-b89bb10484c6cbcb49562017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-8900000000-6b56025ee9dabf37410e2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-51826d746774a14c940d2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-c69b6c4810af52f210b52017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-cb511d5dc0cc08a80cdd2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c286143495e50fa10a8d2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-b8d5c5307bb9b2b32ab82021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9000000000-b625a344980c82cc7f172021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0060244
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13482
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151438
PDB IDNot Available
ChEBI ID31997
References
General ReferencesNot Available