PC(o-20:0/22:0) (CHEM041239)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:17:30 UTC
Update Date2016-11-09 01:22:26 UTC
Accession NumberCHEM041239
Identification
Common NamePC(o-20:0/22:0)
ClassSmall Molecule
DescriptionA phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidyl-2-behenoyl-sn-glycero-3-phosphocholineChEBI
Phosphatidylcholine(20:0/22:0)Lipid Annotator, HMDB
GPCho(42:0)Lipid Annotator, HMDB
GPCho(20:0/22:0)Lipid Annotator, HMDB
LecithinLipid Annotator, HMDB
Phosphatidylcholine(42:0)Lipid Annotator, HMDB
PC(42:0)Lipid Annotator, HMDB
PC(o-20:0/22:0)Lipid Annotator
1-eicosanyl-2-docosanoyl-sn-glycero-3-phosphocholineLipid Annotator, HMDB
PC(20:0/22:0)Lipid Annotator, HMDB
PC Ae C42:0HMDB
PC(O-42:0)HMDB
Chemical FormulaC50H102NO7P
Average Molecular Mass860.321 g/mol
Monoisotopic Mass859.739 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
SMILES[H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1
InChI KeyBJUWREINODTBMO-ANFMRNGASA-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 Descriptors
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 Solubility1.7e-05 g/LALOGPS
logP6.9ALOGPS
logP12.94ChemAxon
logS-7.7ALOGPS
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 Count50ChemAxon
Refractivity262.12 m³·mol⁻¹ChemAxon
Polarizability112.55 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, Positivesplash10-0079-9116032130-204506cfe86b1373615fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008i-6369031100-a3521964bfa727a24b16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-9048004300-3415ad89e17df784d5a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0027000390-9169a75fbbccbdc08f93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ads-2076200920-2a9e8e0d3e08fddeaf28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bj-7079300000-70f8b824f31668106c21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-9e95a190798e57dd3197Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-9e95a190798e57dd3197Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-1900061070-5219789a31a898d7b2eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000090-cf06f03957c29f24974aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0003001390-48bc13b9125463a73698Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3009200000-9fc6d61b76c1e3940171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000090-3c9cd775dbc40c83e334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000000090-3c9cd775dbc40c83e334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-0006120190-ef40abdb460485f523a8Spectrum
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 IDHMDB0013443
FooDB IDFDB029443
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24822916
ChEBI ID86253
PubChem Compound ID24779354
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available