Record Information
Version1.0
Creation date2010-04-08 22:14:10 UTC
Update date2019-11-26 03:17:09 UTC
Primary IDFDB019144
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine
Description2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number97717-93-6
Structure
Thumb
Synonyms
SynonymSource
2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-ocholineHMDB
2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholinedb_source
Predicted Properties
PropertyValueSource
Water Solubility4.1e-05 g/LALOGPS
logP6.1ALOGPS
logP8.99ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity251.54 m³·mol⁻¹ChemAxon
Polarizability97.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC46H83NO7P
IUPAC name{2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propoxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid
InChI IdentifierInChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/p+1/b10-8+,16-14+,22-20+,25-24+,29-27+,35-33+
InChI KeyQQQQNYAHSSIZBU-MIMIONRCSA-O
Isomeric SMILESCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC
Average Molecular Weight793.1275
Monoisotopic Molecular Weight792.590715527
Classification
Description Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct Parent1-alkyl,2-acylglycero-3-phosphocholines
Alternative Parents
Substituents
  • 1-alkyl,2-acylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Glycerol ether
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
SpectraNot Available
ChemSpider ID4510135
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5353566
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39529
CRC / DFC (Dictionary of Food Compounds) IDLRV43-T:LRV46-W
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