Showing Compound Card for PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) (CDB003140)

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Record Information
Version1.0
Created at2020-03-30 20:24:34 UTC
Updated at2020-12-07 19:10:25 UTC
CannabisDB IDCDB003140
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
DescriptionPE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)), in particular, consists of one 9Z,12Z-octadecadienoyl chain to the C-1 atom, and one 9Z,12Z,15Z-octadecatrienoyl to the C-2 atom. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Linoleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoethanolamine-N-monomethylHMDB
PE-nme(18:2/18:3)HMDB
PE-nme(18:2n6/18:3n3)HMDB
PE-nme(18:2W6/18:3W3)HMDB
PE-nme(36:5)HMDB
MMPE(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))HMDB
MMPE(18:2/18:3)HMDB
MMPE(18:2n6/18:3n3)HMDB
MMPE(18:2W6/18:3W3)HMDB
MMPE(36:5)HMDB
MonomethylphosphatidylethanolamineHMDB
N-MonomethylphosphatidylethanolamineHMDB
Phosphatidyl-N-methylethanolamineHMDB
[2-(Methylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinateHMDB
PE-NMe(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))SMPDB
Chemical FormulaC42H74NO8P
Average Molecular Weight752.03
Monoisotopic Molecular Weight751.5152
IUPAC Name[2-(methylamino)ethoxy]({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid
Traditional Name2-(methylamino)ethoxy(2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C42H74NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,40,43H,4-6,8,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b9-7-,14-12-,15-13-,20-18-,21-19-
InChI KeyKYXYBQAUBKOSPJ-GALLOHHZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acyl
  • Phosphoric acid ester
  • Alkyl phosphate
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic salt
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Organoleptic effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.32ALOGPS
logP10.64ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.39 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity219.77 m³·mol⁻¹ChemAxon
Polarizability90.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4100019800-dfc3088c4ae95a66a7ab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6100029100-45379a5dfd8a114031fc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4920000000-7f07089934d7434527ca2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1400001900-a245ef69ffffe0cef5252021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4491510100-175254c5a912dbea7de42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9720100000-1fc909b9e4bf28600dec2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0113174
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB095579
KNApSAcK IDNot Available
Chemspider ID74850046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25243955
PDB IDNot Available
ChEBI ID171207
References
General ReferencesNot Available