Record Information
Version1.0
Creation date2011-09-21 01:28:47 UTC
Update date2020-04-06 23:43:34 UTC
Primary IDFDB027716
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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. (Lipid Library, Lipid MAPS) [HMDB]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
DP(Me)2-peMeSH
alpha-Dimethyl dipalmitoylphosphatidylethanolamineMeSH
L-alpha-Dipalmitoyl(dimethyl)phosphatidylethanolamineMeSH
1,2-Dipalmitoyl-sn-glycero-3-oethanolamine-N,N-dimethylHMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N,N-dimethylhmdb
DMPE(16:0/16:0)hmdb
Predicted Properties
PropertyValueSource
Water Solubility7.1e-05 g/LALOGPS
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
Chemical FormulaC39H78NO8P
IUPAC name[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid
InChI IdentifierInChI=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
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
Average Molecular Weight720.0123
Monoisotopic Molecular Weight719.546504989
Classification
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

Route of exposure:

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Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, positivesplash10-00di-0200020900-212340765a3d0ad19d02Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 30V, positivesplash10-0fk9-0700090100-f26610dd9f7142c98e8aSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 40V, positivesplash10-0uk9-1400090000-0983c50adb43d5b6863dSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 51V, positivesplash10-0uk9-3400090000-b72a5028c87b8d43a7fdSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 61V, positivesplash10-0fk9-9400030000-1d919c5bf3a9adb440baSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 71V, positivesplash10-05fr-9200000000-e279c57ecf9f4159477eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 82V, positivesplash10-00di-9100000000-4956c6322c01ee8674d0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 92V, positivesplash10-00di-9100000000-25e31633d0082d32cd8bSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 103V, positivesplash10-00di-9000000000-8e2ee823b2092d5e040aSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 123V, positivesplash10-00di-9000000000-c6285c5a2fef44432184Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000090000-1aa03684f14413ff700fSpectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-03di-0002900000-532b65cc83664db9c78eSpectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-000i-0090000000-835cd48f9cbda92eb9f7Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 28V, positivesplash10-0006-0000000900-9f2fd05449c061a57d1aSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 37V, positivesplash10-0006-3000000900-ed1683878fa490deaf0cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 47V, positivesplash10-00di-9000000100-9741385092c10ce30a93Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 57V, positivesplash10-00di-9000000000-91a71abe9394ac95942cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 66V, positivesplash10-00di-9000000000-8864bfc29991871eea42Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 76V, positivesplash10-00di-9000000000-161b4e3b1c171eec655dSpectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000119000-51972623c434583ab038Spectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-014i-0049000000-7ef91383f8c46775c7efSpectrum
MS/MSLC-MS/MS Spectrum - n/a 50V, positivesplash10-0udi-0000049000-f99e406f61093448aca4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0100000900-0964288d707bd2805709Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-6590520500-fd469dbd549dd4ecb29bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9741100000-24f5e33f107d038aef07Spectrum
NMRNot Available
ChemSpider ID7825971
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9547021
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10566
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