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Showing Compound PE-NMe2(16:0/16:0) (FDB027716)

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
MOLSDFPDBSMILESInChI
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 Solubility7.0e-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-0200020900-212340765a3d0ad19d022020-07-22View 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
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