Showing Compound Card for PE-NMe2(16:0/16:0) (CDB001157)

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Record Information
Version1.0
Created at2020-03-30 18:07:34 UTC
Updated at2020-12-07 19:07:58 UTC
CannabisDB IDCDB001157
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePE-NMe2(16:0/16:0)
DescriptionPE-NMe2(16:0/16:0) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines 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-NMe2(16:0/16:0), in particular, consists of two hexadecanoyl chain at positions C-1 and C2. 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
DP(Me)2-peMeSH
alpha-Dimethyl dipalmitoylphosphatidylethanolamineMeSH
L-alpha-Dipalmitoyl(dimethyl)phosphatidylethanolamineMeSH
Chemical FormulaC39H78NO8P
Average Molecular Weight720.01
Monoisotopic Molecular Weight719.5465
IUPAC Name[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1
InChI KeySKWDCOTXHWCSGS-DIPNUNPCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentDimethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Dimethylphosphatidylethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Organoleptic effect:

Disposition

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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
logP8.59ALOGPS
logP10.8ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.6 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity201.07 m³·mol⁻¹ChemAxon
Polarizability88.84 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
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, positivesplash10-00di-0200020900-212340765a3d0ad19d022020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, positivesplash10-0fk9-0700090100-f26610dd9f7142c98e8a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 40V, positivesplash10-0uk9-1400090000-0983c50adb43d5b6863d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 51V, positivesplash10-0uk9-3400090000-b72a5028c87b8d43a7fd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 61V, positivesplash10-0fk9-9400030000-1d919c5bf3a9adb440ba2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 71V, positivesplash10-05fr-9200000000-e279c57ecf9f4159477e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 82V, positivesplash10-00di-9100000000-4956c6322c01ee8674d02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 92V, positivesplash10-00di-9100000000-25e31633d0082d32cd8b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 103V, positivesplash10-00di-9000000000-8e2ee823b2092d5e040a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 123V, positivesplash10-00di-9000000000-c6285c5a2fef444321842020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000090000-1aa03684f14413ff700f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-03di-0002900000-532b65cc83664db9c78e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-000i-0090000000-835cd48f9cbda92eb9f72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 28V, positivesplash10-0006-0000000900-9f2fd05449c061a57d1a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 37V, positivesplash10-0006-3000000900-ed1683878fa490deaf0c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 47V, positivesplash10-00di-9000000100-9741385092c10ce30a932020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 57V, positivesplash10-00di-9000000000-91a71abe9394ac95942c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 66V, positivesplash10-00di-9000000000-8864bfc29991871eea422020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 76V, positivesplash10-00di-9000000000-161b4e3b1c171eec655d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000119000-51972623c434583ab0382020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-014i-0049000000-7ef91383f8c46775c7ef2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000049000-f99e406f61093448aca42020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0100000900-0964288d707bd28057092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-6590520500-fd469dbd549dd4ecb29b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9741100000-24f5e33f107d038aef072021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0010566
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027716
KNApSAcK IDNot Available
Chemspider ID7825971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547021
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available