PC(o-22:2(13Z,16Z)/20:2(11Z,14Z)) (CHEM041250)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:17:44 UTC
Update Date2016-11-09 01:22:26 UTC
Accession NumberCHEM041250
Identification
Common NamePC(o-22:2(13Z,16Z)/20:2(11Z,14Z))
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Phosphatidylcholine(22:2/20:2)Lipid Annotator, HMDB
Phosphatidylcholine(42:4)Lipid Annotator, HMDB
PC(42:4)Lipid Annotator, HMDB
GPCho(22:2/20:2)Lipid Annotator, HMDB
PC(22:2/20:2)Lipid Annotator, HMDB
PC(o-22:2(13Z,16Z)/20:2(11Z,14Z))Lipid Annotator
LecithinLipid Annotator, HMDB
1-Docosadienyl-2-eicosadienoyl-sn-glycero-3-phosphocholineLipid Annotator, HMDB
1-(13Z,16Z-docosadienyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholineLipid Annotator, HMDB
GPCho(42:4)Lipid Annotator, HMDB
gpcho(22:2n6/20:2n6)HMDB
gpcho(22:2W6/20:2W6)HMDB
PC Ae C42:4HMDB
PC(22:2n6/20:2n6)HMDB
PC(22:2W6/20:2W6)HMDB
PC(O-42:4)HMDB
Phosphatidylcholine(22:2n6/20:2n6)HMDB
Phosphatidylcholine(22:2W6/20:2W6)HMDB
Chemical FormulaC50H94NO7P
Average Molecular Mass852.258 g/mol
Monoisotopic Mass851.677 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
SMILESCCCCC\C=C/C\C=C/CCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI IdentifierInChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,49H,6-13,18-19,24-48H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t49-/m1/s1
InChI KeyHPSRKNJYXDLBIH-JBRXIROJSA-N
Chemical Taxonomy
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
  • Dialkyl phosphate
  • Glycerol ether
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.6e-05 g/LALOGPS
logP6.83ALOGPS
logP11.49ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity266.59 m³·mol⁻¹ChemAxon
Polarizability107.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-ce3fff92b2cfebb48816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000090-ce3fff92b2cfebb48816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a90-0006120190-fb588221c36a79c42e82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000000090-480d62d87f866fc4804eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0052002390-a638eb8e9c9a9cf61b70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5029400000-741caaf537e586e1ce39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-2799ba46d965bd202008Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-2799ba46d965bd202008Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-1900061160-37f095b977e5db825a7bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013454
FooDB IDFDB029454
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35032636
ChEBI IDNot Available
PubChem Compound ID53481763
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available