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Showing Compound PE-NMe(16:0/16:0) (FDB027717)

Record Information
Version1.0
Creation date2011-09-21 01:28:47 UTC
Update date2020-04-06 23:43:34 UTC
Primary IDFDB027717
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePE-NMe(16:0/16:0)
DescriptionPE-NMe(16:0/16:0) 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. 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
alpha-Monomethyl dipalmitoylphosphatidylethanolamineMeSH, HMDB
DP(Me)peMeSH, HMDB
1,2-Dipalmitoyl-sn-glycero-3-oethanolamine-N-monomethylHMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-monomethylhmdb
MMPE(16:0/16:0)hmdb
N-Monomethyl-atidylethanolamineHMDB
N-monomethyl-phosphatidylethanolaminehmdb
Predicted Properties
PropertyValueSource
Water Solubility5.5e-05 g/LALOGPS
logP8.49ALOGPS
logP10.67ChemAxon
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 Count40ChemAxon
Refractivity195.78 m³·mol⁻¹ChemAxon
Polarizability87.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC38H76NO8P
IUPAC name[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid
InChI IdentifierInChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1
InChI KeyQSBINWBNXWAVAK-PSXMRANNSA-N
Isomeric SMILES[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
Average Molecular Weight705.9857
Monoisotopic Molecular Weight705.530854925
Classification
Description Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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 ParentMonomethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Monomethylphosphatidylethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary amine
  • Secondary aliphatic amine
  • 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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 19V, positivesplash10-0a4i-0000000900-74c2a17ee8a050244ddc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, positivesplash10-0pcr-0900040800-bb740f8bad5a5460c3f32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 39V, positivesplash10-001i-0900020000-49fdf2cdcd5934eecb862020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 49V, positivesplash10-001i-0900010000-ce07173cbdabd0e61e552020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 59V, positivesplash10-001i-1900000000-20558dd32e91592401952020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 69V, positivesplash10-001i-2900000000-bffb08a2a4b82beaf9fa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 79V, positivesplash10-001i-4900000000-3c72adb95f307ff4be812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 88V, positivesplash10-001i-5900000000-cd5c9357aa87d362401d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 98V, positivesplash10-001r-6900000000-ee4e2718fe9bacbf04722020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 118V, positivesplash10-0080-9800000000-5a547a7b9809b548df522020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 148V, positivesplash10-00dr-9500000000-8506b810ea7e725831672020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 179V, positivesplash10-00ds-9300000000-25c7b2e63cfd7905315c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 218V, positivesplash10-006t-9100000000-ae107bb2588527e601432020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 258V, positivesplash10-0002-9000000000-840e349154b0295fc31a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 318V, positivesplash10-0002-9000000000-2feda801a4c3a24157082020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 49V, positivesplash10-0udi-0000090000-6930912891e0cd057b6f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 49V, positivesplash10-000i-0090000000-65ff9dc5edb4eeddcda12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 49V, positivesplash10-0udi-0003900000-178054f64762dc8354cc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 49V, positivesplash10-004i-0009000000-6f902c70c19ad125df4b2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0200002900-adf715e3083e3f27c0c72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-6971611400-26749e0749105a9236c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9630000000-5955ed9f8814d401e6672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3100022900-9369004f3acb044a439a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200053000-e40d1ce4f547db7c4c4b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6920000000-4ddeb632bd677fafbe4f2021-09-22View Spectrum
NMRNot Available
ChemSpider ID7825981
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9547031
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10567
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